Information card for entry 4340857

Structure parameters

• Formula: C12 H31 B11 N2
• Calculated formula: C12 H31 B11 N2
• SMILES: [C]#[N][C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[B]5%1121C#C.[N+](CC)(CC)(CC)CC
• 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: 9.2605 ± 0.0004 Å
• b: 10.0555 ± 0.0004 Å
• c: 22.8852 ± 0.0012 Å
• α: 90°
• β: 97.2 ± 0.004°
• γ: 90°
• Cell volume: 2114.24 ± 0.17 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No