Information card for entry 4340861

Structure parameters

• Formula: C12 H31 B11 N2
• Calculated formula: C12 H31 B11 N2
• SMILES: C(C)[N+](CC)(CC)CC.N#C[C]1234[BH]567[BH]891[BH]1%103[BH]3%114[BH]425[BH]257[BH]768[BH]691[BH]1%10%11[BH]342[B]5761C#C
• 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: 12.7742 ± 0.0005 Å
• b: 11.6626 ± 0.0005 Å
• c: 13.5228 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2014.63 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No