Information card for entry 2012062

Structure parameters

• Common name: 3-phenyl-1,2-dicarba-closo-dodecaborane(12)
• Chemical name: 3-phenyl-1,2-dicarba-closo-dodecaborane(12)
• Formula: C8 H16 B10
• Calculated formula: C8 H16 B10
• SMILES: [CH]1234[CH]567[B]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: Two isostructural carboranes: 3-phenyl-1,2-dicarba-<i>closo</i>-dodecaborane(12) and 1-phenyl-1,7-dicarba-<i>closo</i>-dodecaborane(12)
• Authors of publication: Grintselev-Knyazev, Gennadii V.; Lyssenko, Konstantin A.; Antipin, Mikhail Yu.; Knyazev, Sergey P.; Kirin, Valerii N.; Chernyshev, Eugenii A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 827 - 829
• a: 10.378 ± 0.002 Å
• b: 9.725 ± 0.002 Å
• c: 12.699 ± 0.003 Å
• α: 90°
• β: 99.195 ± 0.007°
• γ: 90°
• Cell volume: 1265.2 ± 0.5 ų
• Cell temperature: 110 ± 0.2 K
• Ambient diffraction temperature: 110 ± 0.2 K
• Number of distinct elements: 3
• 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: 0.071
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes