Information card for entry 2004668

Structure parameters

• Common name: monophenyl carborane
• Chemical name: 1-Phenyl-1,2-dicarba-closo-dodecaborane
• Formula: C8 H16 B10
• Calculated formula: C8 H16 B10
• SMILES: [C]1234([CH]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: A New Crystalline Form of 1-Phenyl-1,2-dicarba-<i>closo</i>-dodecaborane(12)
• Authors of publication: Thomas, R. Ll.; Rosair, G. M.; Welch, A. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 1024 - 1026
• a: 7.025 ± 0.0014 Å
• b: 8.408 ± 0.002 Å
• c: 21.89 ± 0.004 Å
• α: 90°
• β: 97.89 ± 0.03°
• γ: 90°
• Cell volume: 1280.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections: 0.1431
• Weighted residual factors for significantly intense reflections: 0.1362
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes