Information card for entry 4111477

Structure parameters

• Formula: C62 H52 Cl4 Os P2
• Calculated formula: C62 H52 Cl4 Os P2
• SMILES: [Os]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Cl)(Cl)#CC(=C(C=C1c1ccccc1)Cc1ccccc1)c1ccc(cc1)C.C(Cl)Cl
• Title of publication: Syntheses of Metallabenzynes from an Allenylcarbene Complex
• Authors of publication: Ting Bin Wen; Wai Yiu Hung; Herman H. Y. Sung; Ian D. Williams; Guochen Jia
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 2856 - 2857
• a: 12.5348 ± 0.0008 Å
• b: 13.5531 ± 0.0008 Å
• c: 17.753 ± 0.0011 Å
• α: 95.84 ± 0.001°
• β: 100.034 ± 0.001°
• γ: 116.607 ± 0.001°
• Cell volume: 2599.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No