Information card for entry 7011193

Structure parameters

• Formula: C16 H31 B9 N2
• Calculated formula: C16 H31 B9 N2
• SMILES: [BH]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]4%11[CH]%102[BH]91[BH]168[BH]734[H]1.c1([NH+](C)C)cccc2cccc(c12)N(C)C
• Title of publication: Crystal and molecular structures of the nido-carborane anions, 7,9- and 2,9-C2B9H12−
• Authors of publication: Fox, Mark A.; Goeta, Andrés E.; Hughes, Andrew K.; Johnson, Andrew L.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 10
• Pages of publication: 2132
• a: 8.456 ± 0.001 Å
• b: 10.317 ± 0.001 Å
• c: 12.945 ± 0.001 Å
• α: 68.443 ± 0.003°
• β: 84.683 ± 0.003°
• γ: 76.976 ± 0.003°
• Cell volume: 1023.26 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No