Information card for entry 1519846

Structure parameters

• Formula: C4 H14 B5 N O11
• Calculated formula: C4 H14 B5 N O11
• SMILES: [B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C1C[NH2+]CCO1
• Title of publication: C4H14B5NO11
• Authors of publication: Beckett, Michael A.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 427
• a: 8.7992 ± 0.0003 Å
• b: 9.0108 ± 0.0002 Å
• c: 9.3873 ± 0.0003 Å
• α: 73.957 ± 0.002°
• β: 78.099 ± 0.002°
• γ: 63.845 ± 0.002°
• Cell volume: 638.99 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No