Information card for entry 4341603

Structure parameters

• Formula: C7 H18 B11 N O
• Calculated formula: C7 H18 B11 N O
• SMILES: O(c1cc[n+](cc1)[BH]1234[BH]567[BH]891[BH]1%10%11[CH]%12%13%14[BH]%15%16%10[BH]281[BH]14%16[BH]235[BH]7%13([BH]69%11%12)[BH]%14%1512)C
• Title of publication: Synthesis and Characterization of 12-Pyridinium Derivatives of the [closo-1-CB11H12](-) Anion.
• Authors of publication: Pecyna, Jacek; Ringstrand, Bryan; Domagała, Sławomir; Kaszyński, Piotr; Woźniak, Krzysztof
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141113084747009
• a: 7.89037 ± 0.00014 Å
• b: 10.47959 ± 0.00019 Å
• c: 17.1104 ± 0.0003 Å
• α: 90°
• β: 91.5207 ± 0.0017°
• γ: 90°
• Cell volume: 1414.32 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No