Information card for entry 7108120

Structure parameters

• Common name: zhao1786
• Formula: C12 H34 B2 N2 O6
• Calculated formula: C12 H34 B2 N2 O6
• SMILES: O1CCOCCOCCOCCOCCOCC1.[NH3][BH2][NH2][BH3]
• Title of publication: Anti and gauche conformers of an inorganic butane analogue, NH3BH2NH2BH3
• Authors of publication: Xuenian Chen; Judith Gallucci; Charles Campana; Zhenguo Huang; Hima Kumar Lingam; Sheldon G. Shore; Ji-Cheng Zhao
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7943
• a: 8.3112 ± 0.0001 Å
• b: 13.0955 ± 0.0002 Å
• c: 16.7666 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1824.87 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No