Information card for entry 4076830

Structure parameters

• Formula: C45 H39 N W
• Calculated formula: C45 H39 N W
• SMILES: [W]123([N](C)(C)C)(C(=C1c1ccccc1)c1ccccc1)(C(=C2c1ccccc1)c1ccccc1)C(=C3c1ccccc1)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: 16.3984 ± 0.0002 Å
• b: 15.517 ± 0.0003 Å
• c: 16.6394 ± 0.0003 Å
• α: 90°
• β: 118.933 ± 0.001°
• γ: 90°
• Cell volume: 3705.5 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No