Information card for entry 4341602

Structure parameters

• Formula: C7 H18 B11 N O
• Calculated formula: C7 H18 B11 N O
• SMILES: O(c1cc[n+]([C]2345[BH]678[BH]9%102[BH]2%11%12[BH]%1339[BH]395[BH]547[BH]476[BH]62([BH]354[BH]%11%1396)[BH]8%10%127)cc1)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: 10.1946 ± 0.0003 Å
• b: 11.9855 ± 0.0003 Å
• c: 12.0919 ± 0.0003 Å
• α: 87.461 ± 0.002°
• β: 77.206 ± 0.002°
• γ: 77.472 ± 0.002°
• Cell volume: 1406.48 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0574
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No