Information card for entry 4067388

Structure parameters

• Formula: C73 H14 B P S2
• Calculated formula: C73 H14 B P S2
• SMILES: [BH3][P](c1ccccc1)(c1ccccc1)C12c3c4c5c1c1c6c7c5c5c8c4c4c9c%10c%11c%12c4c3c3c4C2c2c1c1c6c6c%13c7c5c5c(c7c%10c%10c%14c%15c%16c%17c(c6c6c1c1c2c4c2c(c%123)c(c%15c2c1c%166)c%11%10)c%13c5c7c%14%17)c89.C(=S)=S
• Title of publication: Complexation and C−H/C−P Bond Activation of the (PPh2)C60H Molecule on Triosmium Carbonyl Clusters
• Authors of publication: Yeh, Wen-Yann; Tsai, Kune-You
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 604
• a: 12.8935 ± 0.0003 Å
• b: 32.5244 ± 0.001 Å
• c: 9.9545 ± 0.0003 Å
• α: 90°
• β: 106.646 ± 0.002°
• γ: 90°
• Cell volume: 3999.5 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1208
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 0.788
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No