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1.
Katharine F. Bowes George Ferguson Christopher Glidewell Alan J. Lough 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o467-o469
The title compound is a hydrated salt, 1,4‐diazoniabicyclo[2.2.2]octane–N‐[(hydroxyphosphinato)methyl]iminiodiacetate–water (1/1/1.5), C6H14N22+·C5H8NO7P2?·1.5H2O, in which one of the water molecules lies across a twofold rotation axis in space group P2/n. The ionic components are linked into sheets by a combination of a three‐centre N—H?(O)2 hydrogen bond and two‐centre O—H?O and N—H?O hydrogen bonds, and these sheets are pairwise linked by the water molecules into bilayers, by means of further O—H?O hydrogen bonds. 相似文献
2.
Graham Smith Urs D. Wermuth Jonathan M. White 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(8):o575-o581
The crystal structures of quinolinium 3‐carboxy‐4‐hydroxybenzenesulfonate trihydrate, C9H8N+·C7H5O6S−·3H2O, (I), 8‐hydroxyquinolinium 3‐carboxy‐4‐hydroxybenzenesulfonate monohydrate, C9H8NO+·C7H5O6S−·H2O, (II), 8‐aminoquinolinium 3‐carboxy‐4‐hydroxybenzenesulfonate dihydrate, C9H9N2+·C7H5O6S−·2H2O, (III), and 2‐carboxyquinolinium 3‐carboxy‐4‐hydroxybenzenesulfonate quinolinium‐2‐carboxylate, C10H8NO2+·C7H5O6S−·C10H7NO2, (IV), four proton‐transfer compounds of 5‐sulfosalicylic acid with bicyclic heteroaromatic Lewis bases, reveal in each the presence of variously hydrogen‐bonded polymers. In only one of these compounds, viz. (II), is the protonated quinolinium group involved in a direct primary N+—H⋯O(sulfonate) hydrogen‐bonding interaction, while in the other hydrates, viz. (I) and (III), the water molecules participate in the primary intermediate interaction. The quinaldic acid (quinoline‐2‐carboxylic acid) adduct, (IV), exhibits cation–cation and anion–adduct hydrogen bonding but no direct formal heteromolecular interaction other than a number of weak cation–anion and cation–adduct π–π stacking associations. In all other compounds, secondary interactions give rise to network polymer structures. 相似文献
3.
M. Barboiu A. van der Lee 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):m366-m368
The structure of the supramolecular complex calcium–trifluoromethanesulfonate–1,3‐di‐4‐pyridylurea–methanol (1/2/2/4), Ca2+·2CF3SO3−·2C11H10N4O·4CH4O, is presented. The Ca2+ ion lies on an inversion centre and is octahedrally coordinated by four methanol molecules and two trifluoromethanesulfonate counter‐ions. The molecular packing is dominated by hydrogen‐bonded sheets in the (110) plane which contain R(32) rings; in these rings, significant π–π interactions are observed between inversion‐related 1,3‐di‐4‐pyridylurea molecules. 相似文献
4.
Daniel Fernndez Daniel Vega Andrs Goeta 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(12):m543-m545
Alendronate is used clinically in the treatment of skeletal disorders, the mode of action depending on the adsorption to calcium hydroxyapatite crystals (bone). In the title compound, calcium 4‐ammonium‐1‐hydroxybutylidene‐1,1‐bisphosphonate, Ca2+·2C4H12NO7P2−, alendronate is a zwitterion, possessing one negative charge on each PO3 group and a protonated N atom. The zwitterion is disposed with its negative end facing the Ca2+ ion, while its positive end is stretched in the opposite direction. The geometry of the carbon chain is all‐trans, while the hydroxy group is approximately gauche. The Ca2+ ion lies on a twofold axis parallel to b. The coordination sphere around the metal cation is octahedral and is determined by monodentate‐ and bidentate‐coordinated alendronate zwitterions. The O⋯O bite distance is 3.080 (2) Å. Coordinated Ca2+ metal cations are arranged at the centre of a column running along c. 相似文献
5.
Choudhury M. Zakaria George Ferguson Alan J. Lough Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(1):o1-o5
In the adduct 1,2‐bis(4‐pyridyl)ethane–1,1,1‐tris(4‐hydroxyphenyl)ethane (1/2), C12H12N2·2C20H18O3, the bipyridyl component lies across an inversion centre in P. The tris‐phenol molecules [systematic name: 4,4′,4′′‐(ethane‐1,1,1‐triyl)triphenol] are linked by O—H?O hydrogen bonds to form sheets built from R(38) rings, and symmetry‐related pairs of sheets are linked by the bipyridyl molecules via O—H?N hydrogen bonds to form open bilayers. Each bilayer is interwoven with two adjacent bilayers, forming a continuous three‐dimensional structure. In the adduct 1,2‐bis(4‐pyridyl)ethene–1,1,1‐tris(4‐hydroxyphenyl)ethane–methanol (1/1/1), C12H10N2·C20H18O3·CH4O, the molecules are linked by O—H?O and O—H?N hydrogen bonds into three interwoven three‐dimensional frameworks, generated by single spiral chains along [010] and [001] and a triple‐helical spiral along [100]. 相似文献
6.
Arne Johansen Randi Midtkandal Heidi Roggen Carl Henrik Grbitz 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(4):o198-o200
The valine side chains in the crystal structure of the title compound [systematic name: 2‐(2‐ammonio‐3‐methylbutanamido)‐3‐hydroxypropanoate trihydrate], C8H16N2O4·3H2O, stack along an a axis of 4.77 Å to form hydrophobic columns surrounded by remarkable water/hydroxyl shells. The peptide main chains are connected by hydrogen bonds in two‐dimensional layers. The peptide molecules in each layer are related only by translation, and generate a very rare pattern. This is rendered possible through the formation of the shortest Cα—H·O(carboxylate) interaction ever recorded. 相似文献
7.
Yu‐Ling Wang 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(11):m522-m524
In the title compound, {[Zn(C10H8N2)(H2O)4](C6H5O4S)2·3H2O}n, the Zn atom, the bipyridine ligand and one of water molecules are located on twofold rotation axes. The Zn atom is coordinated by four O atoms from four water molecules and two N atoms from two 4,4′‐bipyridine molecules in a distorted octahedral geometry. The Zn2+ ions are linked by the 4,4′‐bipyridine molecules to form a one‐dimensional straight chain propagating along the c axis. The 4‐hydroxybenzenesulfonate counter‐ions are bridged by the solvent water molecules through hydrogen bonds to generate a two‐dimensional layer featuring large pores. In the crystal packing, the intralayer pores form one‐dimensional channels along the c axis, in which the one‐dimensional [Zn(C10H8N2)(H2O)4]2+ chains are encapsulated. Electrostatic interactions between cations and anions and extensive hydrogen bonds result in a three‐dimensional supramolecular structure. 相似文献
8.
Choudhury M. Zakaria George Ferguson Alan J. Lough Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(4):o204-o208
The adduct 1,6‐diaminohexane–1,1,1‐tris(4‐hydroxyphenyl)ethane (1/2) is a salt {hexane‐1,6‐diyldiammonium–4‐[1,1‐bis(4‐hydroxyphenyl)ethyl]phenolate (1/2)}, C6H18N22+·2C20H17O3?, in which the cation lies across a centre of inversion in space group P. The anions are linked by two short O—H?O hydrogen bonds [H?O 1.74 and 1.76 Å, O?O 2.5702 (12) and 2.5855 (12) Å, and O—H?O 168 and 169°] into a chain containing two types of R(24) ring. Each cation is linked to four different anion chains by three N—H?O hydrogen bonds [H?O 1.76–2.06 Å, N?O 2.6749 (14)–2.9159 (14) Å and N—H?O 156–172°]. In the adduct 2,2′‐bipyridyl–1,1,1‐tris(4‐hydroxyphenyl)ethane (1/2), C10H8N2·2C20H18O3, the neutral diamine lies across a centre of inversion in space group P21/n. The tris(phenol) molecules are linked by two O—H?O hydrogen bonds [H?O both 1.90 Å, O?O 2.7303 (14) and 2.7415 (15) Å, and O—H?O 173 and 176°] into sheets built from R(38) rings. Pairs of tris(phenol) sheets are linked via the diamine by means of a single O—H?N hydrogen bond [H?N 1.97 Å, O?N 2.7833 (16) Å and O—H?N 163°]. 相似文献
9.
Paul G. Jene Christopher G. Pernin James A. Ibers 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(6):730-734
The X‐ray structure of 1,2,4,5‐tetrahydroxybenzene (benzene‐1,2,4,5‐tetrol) monohydrate, C6H6O4·H2O, (I), reveals columns of 1,2,4,5‐tetrahydroxybenzene parallel to the b axis that are separated by 3.364 (12) and 3.453 (11) Å. Molecules in adjacent columns are tilted relative to each other by 27.78 (8)°. Water molecules fill the channels between the columns and are involved in hydrogen‐bonding interactions with the 1,2,4,5‐tetrahydroxybenzene molecules. The crystal structure of the adduct 1,2,4,5‐tetrahydroxybenzene–2,5‐dihydroxy‐1,4‐benzoquinone (1/1), C6H6O4·C6H4O4, (II), reveals alternating molecules of 1,2,4,5‐tetrahydroxybenzene and 2,5‐dihydroxy‐1,4‐benzoquinone (both lying on inversion centers), and a zigzag hydrogen‐bonded network connecting molecules in three dimensions. For compound (II), the conventional X‐ray determination, (IIa), is in very good agreement with the synchrotron X‐ray determination, (IIb). When differences in data collection temperatures are taken into account, even the displacement parameters are in very good agreement. 相似文献
10.
Graham Smith Urs D. Wermuth Peter C. Healy 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(9):o555-o558
The crystal structures of two proton‐transfer compounds of 3‐carboxy‐4‐hydroxybenzenesulfonic acid (5‐sulfosalicylic acid) with the aromatic polyamines 2,6‐diaminopyridine [namely 2,6‐diaminopyridinium 3‐carboxy‐4‐hydroxybenzenesulfonate monohydrate, C5H8N3+·C7H5O6S−·H2O, (I)] and 1,4‐phenylenediamine [namely 1,4‐phenylenediaminium 3‐carboxylato‐4‐hydroxybenzenesulfonate, C6H10N22+·C7H4O6S2−, (II)] have been determined. Both compounds feature extensively hydrogen‐bonded three‐dimensional layered polymer structures having significant interlayer π–π interactions between the cation and anion species. In (I), the pyridine N atom of the Lewis base is protonated and forms a direct hydrogen‐bonding interaction with the water molecule, which together with the two amine groups of the cation and the carboxylic acid group of the anion also give additional interactions with O‐atom acceptors of the sulfonate group. In (II), a dianionic species results from deprotonation of both the sulfonic and the carboxylic acid groups, and all available O‐atom acceptors interact with all dication donors, which lie about inversion centres. 相似文献
11.
Jan Janczak Genivaldo Julio Perptuo 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(7):873-875
The crystals of a new melaminium salt, 2,4,6‐triamino‐1,3,5‐triazine‐1,3‐diium bis(4‐hydroxybenzenesulfonate) dihydrate, C3H8N62+·2C6H5O4S?·2H2O, are built up from doubly protonated melaminium(2+) residues, dissociated p‐phenolsulfonate anions and water molecules. The doubly protonated melaminium dication lies on a twofold axis. The hydroxyl group of the p‐hydroxybenzenesulfonate residue is roughly coplanar with the phenyl ring [dihedral angle 13 (2)°]. A combination of ionic and donor–acceptor hydrogen‐bond interactions link the melaminium and p‐hydroxybenzenesulfonate residues and the water molecules to form a three‐dimensional network. 相似文献
12.
Takeo Fukunaga Setsuo Kashino Hiroyuki Ishida 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(10):o718-o722
Tartronic acid forms a hydrogen‐bonded complex, C5H5NO·C3H4O5, (I), with 2‐pyridone, while it forms acid salts, namely 3‐hydroxypyridinium hydrogen tartronate, (II), and 4‐hydroxypyridinium hydrogen tartronate, (III), both C5H6NO+·C3H3O5−, with 3‐hydroxypyridine and 4‐hydroxypyridine, respectively. In (I), the pyridone molecules and the acid molecules form R(8) and R(10) hydrogen‐bonded rings, respectively, around the inversion centres. In (II) and (III), the cations and anions are linked by N—H⋯O and O—H⋯O hydrogen bonds to form a hydrogen‐bonded chain. In each of (I), (II) and (III), an intermolecular hydrogen bond is formed between a carboxyl group and the hydroxyl group attached to the central C atom, and in (I), the hydroxyl group participates in an intramolecular hydrogen bond with a carbonyl group. No intermolecular hydrogen bond is formed between the carboxyl groups in (I), or between the carboxyl and carboxylate groups in (II) and (III). 相似文献
13.
Anwar Usman Suchada Chantrapromma Hoong‐Kun Fun Bo‐Long Poh Chatchanok Karalai 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(3):o136-o138
In the title 1/2/2 adduct, C4H12N22+·2C6H3N2O5?·2H2O, the dication lies on a crystallographic inversion centre and the asymmetric unit also has one anion and one water molecule in general positions. The 2,4‐dinitrophenolate anions and the water molecules are linked by two O—H?O and two C—H?O hydrogen bonds to form molecular ribbons, which extend along the b direction. The piperazine dication acts as a donor for bifurcated N—H?O hydrogen bonds with the phenolate O atom and with the O atom of the o‐nitro group. Six symmetry‐related molecular ribbons are linked to a piperazine dication by N—H?O and C—H?O hydrogen bonds. 相似文献
14.
Dorcas M. M. Farrell George Ferguson Alan J. Lough Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(8):955-957
In the title compound, C4H12N22+·2C8H7O3?·2CH4O, the cations lie across centres of inversion and are disordered over two orientations with equal occupancy; there are equal numbers of (R)‐ and (S)‐mandelate anions present (mandelate is α‐hydroxybenzeneacetate). The anions and the neutral water molecules are linked by O—H?O hydrogen bonds [O?O 2.658 (3) and 2.682 (3) Å, and O—H?O 176 and 166°] into deeply folded zigzag chains. Each orientation of the cation forms two symmetry‐related two‐centre N—H?O hydrogen bonds [N?O 2.588 (4) and 2.678 (4) Å, and N—H?O 177 and 171°] and two asymmetric, but planar, three‐centre N—H?(O)2 hydrogen bonds [N?O 2.686 (4)–3.137 (4) Å and N—H?O 137–147°], and by means of these the cations link the anion/water chains into bilayers. 相似文献
15.
Udo Beckmann Sally Brooker 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(11):o653-o655
The structure of the cocrystallized 1:1 adduct of (S,S)‐4‐amino‐3,5‐bis(1‐hydroxyethyl)‐1,2,4‐triazole and (S,S)‐1,2‐bis(2‐hydroxypropionyl)hydrazine, C6H12N4O2·C6H12N2O4, has tetragonal symmetry. All eight O‐ and N‐bound H atoms are involved in intermolecular hydrogen bonds, resulting in infinite zigzag chains of the triazole molecules, with the hydrazine molecules filling the gaps between the chains and completing a three‐dimensional hydrogen‐bonded array. 相似文献
16.
Nikolay N. Sveshnikov Michael H. Dickman Michael T. Pope 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):1193-1195
The title structure, [Rh2(C7H5O3)4(C2H6OS)2]·[Rh2(C4H7O2)4(C2H6OS)2]·2C2H6O, contains two discrete neutral Rh–Rh dimers cocrystallized as the ethanol disolvate. Each dimer is situated on an inversion center. The butyrate chain displays disorder in one C‐atom position. In each dimer, the dimethyl sulfoxide ligand (dmso) is bound via S, as expected. The ethanol is a hydrogen‐bond acceptor for one p‐hydroxybenzoate hydroxyl group and acts as a hydrogen‐bond donor to the dmso O atom of a neighboring p‐hydroxybenzoate dirhodium complex. A third hydrogen bond is formed from the other p‐hydroxybenzoate hydroxyl group to the dmso O atom of a butyrate–dirhodium complex. 相似文献
17.
Srinivasulu Aitipamula Ashwini Nangia Ram Thaimattam Mariusz Jasklski 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):o481-o484
In tris(4‐hydroxyphenyl)methane (or 4,4′,4′′‐methanetriyltriphenol), C19H16O3, molecules are connected by O—H⃛O hydrogen bonds [O⃛O = 2.662 (2) and 2.648 (2) Å] into two‐dimensional square networks that are twofold interpenetrated. In tris(4‐hydroxyphenyl)methane–4,4′‐bipyridine (1/1), C19H16O3·C10H8N2, trisphenol molecules form rectangular networks via O—H⃛O [O⃛O = 2.694 (3) Å] and C—H⃛O [C⃛O = 3.384 (3) Å] hydrogen bonds. Bipyridine molecules hydrogen bonded to phenol moieties [O⃛N = 2.622 (3) and 2.764 (3) Å] fill the voids to complete the structure. 相似文献
18.
Yael Diskin‐Posner Goutam Kumar Patra Israel Goldberg 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(6):m344-m346
The title compound, [5,10,15,20‐meso‐tetrakis(4‐hydroxyphenyl)porphyrinato‐κ4N]zinc(II) tris(dibenzo‐24‐crown‐8) methanol tetrasolvate, [Zn(C44H28N4O4)]·3C24H32O8·4CH4O, was synthesized and its molecular structure precisely characterized by low‐temperature single‐crystal analysis. All the components are involved in hydrogen bonding with each other, thus forming an extensively hydrogen‐bonded supramolecular lattice. The functionalized porphyrin moiety coordinates both equatorially and axially to the neighboring species. 相似文献
19.
Dun‐Ru Zhu Yan Xu Yong‐Jiang Liu You Song Yong Zhang Xiao‐Zeng You 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(2):242-243
In the title compound, 4‐(4H‐1,2,4‐triazol‐4‐yliminomethyl)phenol hemihydrate, C9H8N4O·0.5H2O or (I)·0.5H2O, molecules of (I) are arranged as layers running along the b axis through intermolecular O—H?N and C—H?O hydrogen bonds. These layers are stabilized by hydrogen‐bonded water molecules to form three‐dimensional networks. 相似文献
20.
Marcos A. De Brito Adailton J. Bortoluzzi Alessandra Greatti Augusto S. Ceccato Antnio C. Joussef Sueli M. Drechsel 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):1188-1190
The binuclear cation of the title compound, [Ni2(C33H29N4O3)(H2O)4]C2H3O2·C3H7NO·0.75H2O, was synthesized as a model for the active site of urease. Two tridentate halves of the symmetrical 2,6‐bis{[(2‐hydroxyphenyl)(2‐pyridylmethyl)amino]methyl}‐4‐methylphenolate (BPPMP3?) ligand are arranged in a meridional fashion around the two NiII ions, with the phenoxo O atom bridging the NiII ions. The cation has an approximate twofold rotation axis running through the C—O bond of the bridging phenolate group. Four water molecules complete the octahedral environment of each NiII ion. 相似文献