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Melvyn Rowen Churchill Michael B. Korzenski Thomas S. Janik 《Journal of chemical crystallography》1996,26(10):683-690
The title compound crystallizes in the centrosymmetric monoclinic space group P21/n withZ=4. The cation consists of two (5-C5h5)Fe(CO) units which are linked via a metal-metal bond (Fe(1)–Fe(2)=2.530(1) Å), a bridging carbonyl ligand (Fe(1)–C(4)=1.912(8) Å. Fe(2)–C(4)=1.940(9) Å) and a bridging phosphonium ylid ligand (Fe(1)–C(1)=1.991(6) Å, Fe(2)–C(1)=1.985(6) Å and C(1)–P(1)=1.781(6) Å). 相似文献
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Peter Johnston Louis Denner Charles F. Marais Jan C. A. Boeyens Neil J. Coville 《Journal of chemical crystallography》1988,18(4):403-428
The crystal and molecular structures of three derivatives of [(
5-C5H4Me)Fe(CO)(L)I] [L=2,6-Me2C6H3NC, P(OMe)3, and P(C6H11)3] have been determined. [(
5-C5H4Me)Fe(CO)(CNC6H3Me2-2,6)I] (1): Space groupP¯1,Z=2,a=13.193(7),b=8.183(5),c=7.465(4) Å,=95.13(5),=94.39(5), =91.09(5)°. [(
5-C5H4Me)Fe(CO)[P(OMe)3]I] (2): Space groupP21/c,Z=4,a=7.296(3),b=24.471(6),c=8.877(3) Å,=111.92(4)°. [(
5-C5H4Me)Fe(CO)[P(C6H11)3]I] (3): Space groupP21/c,Z=4,a=9.809(3),b=14.147(2),c=8.276(3) Å,=103.07(2)°. The structures were refined toR values of 0.045, 0.070, and 0.061, respectively. Disorder was observed in the P(OMe)3 ligands on2. Structural data for1 and3 reveal (i) a small movement of the Fe atom away from the ringC atom containing the methyl group, (ii) a larger movement of ring C atoms away from the ring least-squares plane for3 than for1, and (iii) a shift toward an allyl-ene bond length variation in the ring distances for3. Molecular mechanics calculations performed on2 produce a low-energy conformation similar to that found in the crystal structure determination of2 with an energy barrier to ring rotation of ±5 kcal mol–1. A correlation of the structural and molecular mechanics data with the nmr spectra of complexes1 to3 indicates that the steric influence ofL on the ring rotation could be due to ring distortion and/or interaction with the ring methyl group. 相似文献
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Melvyn Rowen Churchill Ronald F. See Robert L. Rominger Jim D. Atwood 《Journal of chemical crystallography》1996,26(11):747-752
The title compound crystallizes in the centrosymmetric triclinic space group
withZ=4. The crystallographic asymmetric unit contains two independent cations; interatomic distances within these include P=O=1.47(1) and 1.47(1) Å, P–C6H5=1.78(2)–1.81(1)Å and P–CH2CH2NMe3
+=1.80(1) and 1.81(1) Å. The phosphine oxide moiety is involved in intermolecular hydrogen bonding ()...H–C, with O...H2.42Å) and the iodide is involved in I...H–C contacts with I...H3.10Å. 相似文献
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Mohamed A. S. Goher Afaf K. Hafez Wai-Hing Yip Thomas C. W. Mak 《Journal of chemical crystallography》1992,22(3):317-321
The crystal structure of the title complex (R
F
=0.051 for 2384 observed MoK data) consists of a packing of tetrabromoaurate(III) anions and [(methyl quinaldate)2H]+ cations in which the two planar heterocyclic ring moieties are interlinked by a proton to form a NHN hydrogen bond of length 2.88(1) Å; the dihedral angle of the planes is 79.5°. The infrared spectrum of the compound is also discussed. 相似文献
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The crystal structure of the bis-amido complex of Ti(IV) (η5-C5H5)2Ti(NH(2,4-(C
CSiMe3)2C6H3))2 is reported. This complex was prepared in 52% yield from the reaction of (η5-C5H5)2TiCl2 with two equivalents of LiNH(2,4-(C
CSiMe3)2C6H3) (prepared in situ in THF at −78∘C). The substituted aniline H2N(2,4-(C
CSiMe3)2C6H3) was prepared in 70% yield from the reaction of 2,4-dibromoaniline with Me3SiC
CH using conventional Pd/Cu coupling methodology. The molecular structure of (η5-C5H5)2Ti(NH(2,4-(C
CSiMe3)2C6H3))2 (monoclinic, space group C2/c, Z = 4, a = 29.7523(5) Å, b = 9.5339(2) Å, c = 15.8864(3) Å, β = 93.022(1)∘ features a titanium (IV) center with a distorted tetrahedral geometry which lies on a crystallographic twofold axis. The amido units are arranged so that steric interactions are minimized. The Ti– N distance is 2.016(2) Å. 相似文献
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J. W. Krajewski P. Gluziński A. Zamojski A. Mishnyov A. Kemme Zhong-Wu Guo 《Journal of chemical crystallography》1992,22(2):213-217
The crystal and molecular structure of cyclopentadienyl-carbonyl-triphenylphosphine-phenylacetyl-iron (1) has been determined on the basis of X-ray data. The crystals are triclinic, space groupP¯1 (Z=2) with cell dimensions:a=9.546(1),b=10.233(1),c=5.012(2) Å,=93.70(1),=101.12(1), =112.58(1)°. The structure was solved by direct methods and refined anisotropically by a full-matrix, least-squares procedure against 4964 independent reflections, givingR=0.0416. The MM calculations done for a model of1 reproduced satisfactorily the X-ray structure.On leave from the Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, China. 相似文献
9.
L. V. Zorina S. S. Khasanov B. Zh. Narymbetov R. P. Shibaeva A. I. Kotov É. B. Yagubskii 《Crystallography Reports》2001,46(2):219-224
A new radical cation salt based on bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) with the tetrahedral anion GaCl 4 ? , namely, (BEDT-TTF)4(GaCl4)2 · C6H5CH3, has been synthesized. The crystal structure of this salt is determined by X-ray diffraction analysis [a = 31.757(2) Å, b = 6.8063(3) Å, c = 34.879(2) Å, β = 90.453(4)°, V = 7538.8(7) Å3, space group I2/c, and Z = 4]. In the structure, the radical cation layers alternate with the anion layers along the c-axis. The anion layers consist of the GaCl 4 ? tetrahedra and solvent molecules. The packing of BEDT-TTF molecules in the radical cation layer differs from that in the structure of the known salt (BEDT-TTF)2GaCl4, even though both compounds exhibit semiconductor properties. 相似文献
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The X-ray crystal structures of three-blockers of the phenylethanolamine (PEA) class have been determined by single crystal techniques. They are (I): (±)-2-(2-bromo-3,4-dimethoxyphenyl)-2-hydroxy-N-isopropylethylamine hydrochloride; (II): (±)-2-(3-bromo-4,5-dimethoxyphenyl)-2-hydroxy-N-isopropylethylamine methylsulphonate; (III): (±)-2-(2-bromo-4,5-dimethoxyphenyl)-2-hydroxy-N-isopropylethylamine hydrogen oxalate. A conformational energy map of a partially hydrated model cation as a function of the principal torsion angles 1 and 2 shows the transperpendicular conformer (190°, 2180°) to be the most stable. This conformation is adopted by cations of (II) and (III) in their crystals, but for (I), 1=52.3(6)° is observed. Non-bonded pharmacophoric distances lie within the expected ranges. 相似文献
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Crystallography Reports - The structure and thermal properties of azobenzene derivatives R1–C6H4–N=N–C6H4–R2, where R1/R2 = CH3COO/C2H5O (I), CH2=C(CH3)COO/C2H5 (II), or... 相似文献
12.
Abdelhamid Mousser Abdelaziz Bennouna Abdelaziz Gorfti Michèle Salmain Claude Cabestaing Gérard Jaouen 《Journal of chemical crystallography》1996,26(12):835-840
The crystal structures of [(5-C5H4COOH)W(CO)3R] (R=Me, I) have been determined. They crystallize in two different monoclinic space groups. R=Me isP21/c,a=10.4833(6),b=8.0144(7),c=13.0731(6) , =93.147(4)°, andD(calc)=2.374 g-cm–3 forZ=4. R=I isP21/n,a=7.814(2),b=13.075(4),c=11.097(4) , =91.75(2)°, andD(calc)=2.953 g-cm–3 forZ=4. Both possess a four-legged piano stool geometry. The methyl ligand in the R=Me complex is disordered between two positions insyn oranti relative to the substituted carbon of the cyclopentadienyl ligand. The iodo ligand in the R=I complex is, however, exclusively insyn-position. 相似文献
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Simon Aldridge Richard J. Calder Simon J. Coles Michael B. Hursthouse 《Journal of chemical crystallography》2003,33(10):805-808
The organometallic zwitterion (5-C5H3MeBCl3)Fe(CO)3 (2) is isolated as a minor product from the reaction between the sodium salt of the anion [(5-C5H4Me)Fe(CO)2]– and boron trichloride. The crystal structure of 2 [P21/n, a = 7.3927(5) Å, b = 13.8027(9) Å, c = 12.2759(9) Å, = = 90°, = 92.517(3)°] features discrete molecules in which the coordination sphere of the iron center comprises three carbonyls and a novel ( 5-C5H3MeBCl3) ligand, derived from attack of BCl3 on the ( 5-C5H4Me) moiety of the parent compound. The isolation of 2 confirms that the nucleophilic properties of organometallic anions of the type [( 5-C5R5)M(CO)
n
]– (M = Fe, Ru, n = 2; M = Mo, W, n = 3) are not confined to the metal center, or to the carbonyl oxygens (examples of which have previously been reported) but also encompass the cyclopentadienyl ligand. 相似文献
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L. B. Serezhkina E. V. Peresypkina A. V. Virovets N. A. Neklyudova D. V. Pushkin 《Crystallography Reports》2008,53(4):651-654
Synthesis and X-ray diffraction study of {NH2C(NHC6H5)2}3[UO2(C2O4)2(NCS)] · 1.25H2O single crystals have been performed. This compound is crystallized in the orthorhombic system, with the unit-cell parameters a = 45.2646(8) Å, b = 57.7359(11) Å, c = 7.9244(3) Å, sp. gr. Fdd2, Z = 16, V = 20 709.6(10) Å3, and R = 0.0477. The uranium-containing structural units of the crystals are one-core groups of the [UO2(C2O4)2(NCS)]3? composition, belonging to the crystallochemical group AB 2 01 M 1 (A = UO 2 +2 , B 01 = C2O 4 2? , M 1 = NCS?) of uranyl complexes. The uranium-containing complexes are connected into a three-dimensional framework owing to the electrostatic interactions with the outer-sphere cations and a system of hydrogen bonds. 相似文献
15.
The crystal structure of the bimetallic cyanide bridged complex [(DMF)4(H2O)3LuCo(CN)6]·H2O (1) was obtained by single-crystal X-ray diffraction. The central lutetium(III) ion is eight coordinate arranged in a square antiprism while the cobalt(III) ion is six coordinate, oriented octahedrally. Molecules in the crystal lattice are held together by a network of hydrogen bonding. Crystallization of 1 occurs in the centrosymmetric monoclinic space group P21/c (No. 14) with a = 13.875(2), b = 8.8352(9), c = 24.633(2) Å = 96.392(8)° and Z = 4. 相似文献
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Jakia Akter G.M. Golzar Hossain Shariff E. Kabir K.M. Abdul Malik 《Journal of chemical crystallography》2000,30(12):773-776
Decacarbonyl--hydrido--1,8-2-quinoline-triosmium crystallizes in the triclinic space group P
with a = 7.8551(6), b = 9.1283(8), c = 16.7915(8) Å, = 74.788(2), = 88.086(2), = 66.392(3)°, V = 1062.22(13)° Å3, T = 150 K, and Z = 2. The molecule consists of an Os3 triangle with the hydride and the heterocyclic ligand bridging the same Os—Os edge. The heterocyclic ligand is coordinated through the C(8) carbon and nitrogen atoms in a new -1,8-2-bonding mode. The Os—Os distances lie in the close range 2.8837(4)–2.9034(4) Å with an average value of 2.892(7) Å. 相似文献
17.
David G. Churchill Jun Ho Shin Gerard Parkin 《Journal of chemical crystallography》2003,33(4):297-302
Photolysis of (CpBu
t)2MoH2 in benzene yields the molybdenocene derivative trans-[(CpBu
t)Mo(- ,5-C5H3But)H]2. An X-ray diffraction study demonstrate that the molybdenum centers of trans-[(CpBu
t)Mo(- , 5-C5H3But)H]2 are bridged by two , 5-C5H3But ligands, each one of which coordinates in a -manner to one molybdenum center and an 5-manner to the other, thereby resulting in a centrosymmetric dimer with a structural type that is different from that of [CpMo(- , 5-C5H4)]2 which possesses a Mo–Mo bond. 相似文献
18.
Wansheng You Zaiming Zhu Enbo Wang Lin Xu Changwen Hu 《Journal of chemical crystallography》2000,30(9):577-581
[(H3O)(C14H20O5)2][Me2NH2]2 [PMo12O40] · 2C14H20O5
1 was synthesized from benzo-15-crown-5 and H3PMo12O40·24H2O in N,N-dimethylformamide for the first time. 1 crystallizes in the monoclinic space group C2/c with a = 18.583(4), b = 25.510(5), c = 19.904(4) Å, = 94.66(3)° D
c = 2.124 mg/m3 for Z = 4. Refinement based on 7358 observed reflections led to a R1(wR2) = 0.0378(0.0761). The complex cation, [(H3O)(C14H20O5)2]+, exhibits a sandwich structure by hydrogen-bonding in the mean distance of 2.955 Å. The anion, PMo12O40
3–, is a -Keggin structure. 相似文献
19.
Björn Gustafsson 《Journal of chemical crystallography》2004,34(9):617-620
The new crystalline compound of catena--chloro-bis(acetonitrile)copper(I) [(H3CCN)2 CuCl] has been synthesized and structurally characterized by X-ray crystallography. The compound is an infinite polymeric chain in which chlorides bridge the coppers. Copper exhibits tetrahedral coordination geometry with two acetonitrile molecules acting as coordinating ligands. The compound crystallizes in the orthorhombic Pbcm space group with a = 12.585(3) Å, b = 7.496(2) Å, and c = 7.275(2) Å. 相似文献
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Frank H. Herbstein 《Journal of chemical crystallography》2003,33(7):527-529
On the basis of the published results, melamine cyanuric acid trihydrochloride (MCA3HCl) is shown to be better described as diprotonated melamine cyanuric acid dichloride dihydrate (C3H8N6)2+C3H3N3O32Cl–2H2O. Details are given of the revised hydrogen bonding scheme, which requires further elaboration. 相似文献