Information card for entry 7010670

Structure parameters

• Formula: C18 H40 B9 N3 O3
• Calculated formula: C18 H40 B9 N3 O3
• SMILES: O=C(NCC[C]123[CH]45[BH]67[BH]89%10[H][BH]%10%111[BH]1%129[BH]978[BH]756[BH]524[BH]3%111[BH]%12975)c1c(C(=O)[O-])cccc1.[NH+](C)(C)C.[NH+](C)(C)C
• Title of publication: The synthesis of closo- and nido-(aminoalkyl)dicarbaboranes: a re-examination of contradictory literature reports, crystal structure of [7-{H3N(CH2)3}-7,8-C2B9H11]·NH2NH2†
• Authors of publication: Batsanov, Andrei S.; Goeta, Andrés E.; Howard, Judith A. K.; Hughes, Andrew K.; Malget, John M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 12
• Pages of publication: 1820
• a: 9.43 ± 0.002 Å
• b: 23.019 ± 0.005 Å
• c: 12.14 ± 0.003 Å
• α: 90°
• β: 103.43 ± 0.01°
• γ: 90°
• Cell volume: 2563.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No