Information card for entry 2240097

Structure parameters

• Chemical name: 1,1'-Bis[1,7-dicarba-<i>closo</i>-dodecaborane(11)]
• Formula: C4 H22 B20
• Calculated formula: C4 H22 B20
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%141([C]26%10%12[C]126%10[BH]%12%15%16[BH]%17%181[BH]1%192[BH]2%206[BH]6%10%12[BH]%10%12%20[BH]%20%192[BH]2%171[CH]1%15%18[BH]%166%10[BH]%12%2021)[BH]12%13[BH]69%11[BH]958[CH]537[BH]4%141[BH]2695
• Title of publication: Crystal structure of 1,1'-bis[1,7-dicarba-<i>closo</i>-dodecaborane(11)]
• Authors of publication: Elrick, Lisa; Rosair, Georgina M.; Welch, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 376 - 378
• a: 12.1518 ± 0.0013 Å
• b: 6.8308 ± 0.0007 Å
• c: 19.9613 ± 0.0019 Å
• α: 90°
• β: 93.005 ± 0.006°
• γ: 90°
• Cell volume: 1654.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes