Information card for entry 4076831

Structure parameters

• Formula: C56 H42 Cl W
• Calculated formula: C56 H42 Cl W
• SMILES: [W]123456(Cl)(C(=C1c1ccccc1)c1ccccc1)[CH](=[C]2([C]3(=[C]4([C]5(=[CH]6c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: WCl(η2-C2Ph2)(η6-C6Ph6H): A Compound Containing a Metallacycloheptatriene Unit from Trimerization of Diphenylacetylene with W(NMe3)(η2-C2Ph2)3
• Authors of publication: Yeh, Wen-Yann; Peng, Shie-Ming; Lee, Gene-Hsiang
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 14
• Pages of publication: 3058
• a: 13.286 ± 0.003 Å
• b: 15.15 ± 0.003 Å
• c: 21.303 ± 0.004 Å
• α: 90°
• β: 98.6 ± 0.03°
• γ: 90°
• Cell volume: 4239.7 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for all reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.0751
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No