Information card for entry 4112271

Structure parameters

• Formula: C42 H61 B F4 Os P2
• Calculated formula: C42 H61 B F4 Os P2
• SMILES: [Os]([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)(/C=C/c1ccccc1)(C#Cc1ccccc1)#CCc1ccccc1.[B](F)(F)(F)[F-]
• 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: 11.3001 ± 0.0013 Å
• b: 15.9455 ± 0.0019 Å
• c: 21.99 ± 0.003 Å
• α: 90°
• β: 95.448 ± 0.002°
• γ: 90°
• Cell volume: 3944.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1315
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No