Information card for entry 2200781

Structure parameters

• Formula: C32 H56 B9 N
• Calculated formula: C32 H56 B9 N
• SMILES: [C]123([C]45(c6ccccc6)[BH]671[BH]189[BH]%1046[BH]461[BH]1%118[BH]279[BH]23%11[BH]61([BH]5%104)[H]2)C#Cc1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Tetra-<i>n</i>-butylammonium 7-phenylethynyl-8-phenyl-7,8-<i>nido</i>-dicarbadecahydroundecaborate(1{-})
• Authors of publication: Rosair, Georgina M.; Schmidt, Falk H.; Welch, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1171 - o1172
• a: 20.626 ± 0.004 Å
• b: 10.099 ± 0.002 Å
• c: 17.183 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3579.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2212
• Residual factor for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.3023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes