Information card for entry 4323250

Structure parameters

• Formula: C40 H37 O3 P S2 Si Ti W
• Calculated formula: C40 H37 O3 P S2 Si Ti W
• SMILES: [W]12(C#[O])(C#[O])(C#[O])[S](c3ccccc3)[Ti]3456789%10([S]1c1ccccc1)([cH]1[cH]4[c]5([cH]6[cH]31)[Si](C)(C)C)[c]1([P]2(c2ccccc2)c2ccccc2)[cH]8[cH]9[cH]%10[cH]71
• Title of publication: Tridentate Coordination Modes of Functionalized Titanocene Thiolates. Crystal Structure of [(η5-C5H4SiMe3)Ti(μ-η5:κ-P-C5H4PPh2)(μ-SPh)2W(CO)3]
• Authors of publication: Esther Delgado; M. Angeles García; Enrique Gutierrez-Puebla; Elisa Hernández; Noelia Mansilla; Félix Zamora
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 6684 - 6689
• a: 23.0811 ± 0.0015 Å
• b: 14.3046 ± 0.0009 Å
• c: 11.6892 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3859.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections: 0.1237
• Weighted residual factors for significantly intense reflections: 0.1214
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No