Information card for entry 7031100

Structure parameters

• Formula: C27 H33 B10 O P
• Calculated formula: C27 H33 B10 O P
• SMILES: O=[C]123[BH]456[C]78([BH]9%103[BH]3%112[BH]214[BH]146[BH]657[BH]58%10[BH]79%11[BH]321[BH]4657)c1ccccc1.[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Exo-pi-bonding to an ortho-carborane hypercarbon atom: systematic icosahedral cage distortions reflected in the structures of the fluoro-, hydroxy- and amino-carboranes, 1-X-2-Ph-1,2-C2B10H10 (X=F, OH or NH2) and related anions.
• Authors of publication: Boyd, Lynn A.; Clegg, William; Copley, Royston C. B.; Davidson, Matthew G.; Fox, Mark A.; Hibbert, Thomas G.; Howard, Judith A. K.; Mackinnon, Angus; Peace, Richard J.; Wade, Kenneth
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 17
• Pages of publication: 2786 - 2799
• a: 10.845 ± 0.001 Å
• b: 11.26 ± 0.001 Å
• c: 11.511 ± 0.001 Å
• α: 84.97 ± 0.01°
• β: 86.27 ± 0.01°
• γ: 86.21 ± 0.01°
• Cell volume: 1394.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1304
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.338
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No