Information card for entry 2012312

Structure parameters

• Chemical name: 1,2-Dicarba-closo-dodecaborane(12)-1-carboxylic acid
• Formula: C3 H12 B10 O2
• Calculated formula: C3 H12 B10 O2
• 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)C(=O)O
• Title of publication: Crystal engineering with heteroboranes. I. 1-Carboxy-1,2-dicarba-<i>closo</i>-dodecaborane(11)
• Authors of publication: Welch, Alan J.; Venkatasubramanian, Ulaganathan; Rosair, Georgina M.; Ellis, David; Donohoe, David J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1295 - 1296
• a: 6.988 ± 0.002 Å
• b: 12.031 ± 0.003 Å
• c: 12.869 ± 0.004 Å
• α: 90°
• β: 103.33 ± 0.02°
• γ: 90°
• Cell volume: 1052.8 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• 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: 0.054
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes