Information card for entry 4321563

Structure parameters

• Chemical name: Bis(trans-dichloro-bis(4-tert-butylpyridine))-di-tungsten (II), D2 isomer, 4-tert-butylpyridine solvate
• Formula: C45 H65 Cl4 N5 W2
• Calculated formula: C45 H65 Cl4 N5 W2
• SMILES: [W]([W](Cl)(Cl)([n]1ccc(cc1)C(C)(C)C)[n]1ccc(cc1)C(C)(C)C)(Cl)(Cl)([n]1ccc(cc1)C(C)(C)C)[n]1ccc(cc1)C(C)(C)C.n1ccc(cc1)C(C)(C)C
• Title of publication: Alkylpyridine Complexes of Tungsten(II) and Chromium(II). First Rotational Isomers of W2X4L4 Molecules with D2 hand D2 Symmetries
• Authors of publication: F. Albert Cotton; Evgeny V. Dikarev; Jiande Gu; Santiago Herrero; Barbara Modec
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 5407 - 5411
• a: 15.264 ± 0.003 Å
• b: 15.155 ± 0.003 Å
• c: 22.186 ± 0.004 Å
• α: 90°
• β: 105.01 ± 0.02°
• γ: 90°
• Cell volume: 4957.1 ± 1.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections: 0.2325
• Weighted residual factors for significantly intense reflections: 0.1935
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No