Information card for entry 7011192

Structure parameters

• Formula: C16 H31 B9 N2
• Calculated formula: C16 H31 B9 N2
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[CH]%102[BH]91[CH]68[BH]735[H]4.c1(cccc2cccc(c12)N(C)C)[NH+](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: 8.578 ± 0.002 Å
• b: 10.464 ± 0.002 Å
• c: 12.493 ± 0.003 Å
• α: 70.326 ± 0.006°
• β: 82.553 ± 0.006°
• γ: 77.184 ± 0.007°
• Cell volume: 1027.8 ± 0.4 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: 0.1098
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2447
• Weighted residual factors for all reflections included in the refinement: 0.2732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No