Information card for entry 7031102

Structure parameters

• Formula: C14 H35 B10 N4 O P
• Calculated formula: C14 H35 B10 N4 O P
• SMILES: P(=O)(N(C)C)(N(C)C)N(C)C.N[C]1234[C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)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: 10.526 ± 0.003 Å
• b: 21.68 ± 0.003 Å
• c: 12.111 ± 0.002 Å
• α: 90°
• β: 115.48 ± 0.02°
• γ: 90°
• Cell volume: 2495 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections: 0.1291
• Weighted residual factors for significantly intense reflections: 0.1143
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No