Information card for entry 4340862

Structure parameters

• Formula: C2 H13 B11 K N O
• Calculated formula: C2 H13 B11 K N O
• SMILES: [BH]1234[BH]567[BH]89%10[C]%11%12%13([BH]%14%15%16[BH]%171([BH]12%14[BH]2%13%16[BH]58%11[BH]4712)[BH]9%12%15[BH]36%10%17)NC=O.[K+]
• Title of publication: Carba-closo-dodecaborate Anions with Two Functional Groups: [1-R-12-HC≡C-closo-1-CB11H10](-) (R = CN, NC, CO2H, C(O)NH2, NHC(O)H).
• Authors of publication: Hailmann, Michael; Konieczka, Szymon Z.; Himmelspach, Alexander; Löblein, Jochen; Reiss, Guido J.; Finze, Maik
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9385 - 9399
• a: 10.7739 ± 0.0007 Å
• b: 9.252 ± 0.0006 Å
• c: 11.7942 ± 0.0007 Å
• α: 90°
• β: 101.67 ± 0.007°
• γ: 90°
• Cell volume: 1151.35 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No