Information card for entry 7010668

Structure parameters

• Formula: C28 H54 B9 N2 O2
• Calculated formula: C28 H55 B9 N2 O2
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%102([CH]91[C]68([BH]735)CCN1C(=O)c2ccccc2C1=O)[H]4.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 11.267 ± 0.003 Å
• b: 17.101 ± 0.004 Å
• c: 17.462 ± 0.004 Å
• α: 90°
• β: 95.638 ± 0.004°
• γ: 90°
• Cell volume: 3348.2 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1186
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No