Information card for entry 4112270

Structure parameters

• Formula: C42 H61 Cl Os P2
• Calculated formula: C42 H61 Cl Os P2
• Title of publication: Preparation and Characterization of an Isometallabenzene with the Structure of a 1,2,4-Cyclohexatriene
• Authors of publication: Pilar Barrio; Miguel A. Esteruelas; Enrique Oñate
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1946 - 1947
• a: 11.4072 ± 0.0005 Å
• b: 34.6761 ± 0.0015 Å
• c: 20.2364 ± 0.0009 Å
• α: 90°
• β: 97.845 ± 0.001°
• γ: 90°
• Cell volume: 7929.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No