Information card for entry 2009921

Structure parameters

• Common name: m-carboranedicarboxylic acid dianilide
• Chemical name: 1,7-dicarba-closo-dodecaborane(12)-1,7-dicarboxyanilide
• Formula: C16 H22 B10 N2 O2
• Calculated formula: C16 H22 B10 N2 O2
• SMILES: [C]1234(C(=O)Nc5ccccc5)[BH]567[C]89%10(C(=O)Nc%11ccccc%11)[BH]%1115[BH]152[BH]29%11[BH]9%11%10[BH]%1068[BH]637[BH]341[BH]9%106[BH]52%113
• Title of publication: An <i>m</i>-carboranedicarboxylic acid dianilide
• Authors of publication: Lindeman, Sergey V.; Kats, Georgii A.; Komarova, Lyudmila G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1299 - 1301
• a: 9.727 ± 0.003 Å
• b: 10.366 ± 0.004 Å
• c: 10.727 ± 0.003 Å
• α: 106.36 ± 0.03°
• β: 96.08 ± 0.03°
• γ: 95.87 ± 0.03°
• Cell volume: 1022 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections: 0.1405
• Weighted residual factors for significantly intense reflections: 0.1296
• Goodness-of-fit parameter for all reflections: 1.007
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No