Information card for entry 4321561

Structure parameters

• Chemical name: Bis(trans-dichloro-bis(4-tert-butylpyridine))-di-tungsten (II), D2h isomer
• Formula: C36 H52 Cl4 N4 W2
• Calculated formula: C36 H52 Cl4 N4 W2
• SMILES: [n]1([W](Cl)([n]2ccc(cc2)C(C)(C)C)([W]([n]2ccc(cc2)C(C)(C)C)([n]2ccc(cc2)C(C)(C)C)(Cl)Cl)Cl)ccc(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: 8.455 ± 0.002 Å
• b: 10.004 ± 0.001 Å
• c: 13.412 ± 0.002 Å
• α: 68.53 ± 0.02°
• β: 72.74 ± 0.01°
• γ: 85.9 ± 0.01°
• Cell volume: 1007.3 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.0932
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No