Information card for entry 1520468

Structure parameters

• Formula: C3 H12 B5 N O10
• Calculated formula: C3 H12 B5 N O10
• SMILES: [B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C1(CC1)[NH3+]
• Title of publication: C3H12B5NO10
• Authors of publication: Beckett, Michael A.; Timmis, James; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2010
• Pages of publication: 1258
• a: 8.0079 ± 0.0002 Å
• b: 8.8634 ± 0.0003 Å
• c: 8.8643 ± 0.0002 Å
• α: 67.429 ± 0.002°
• β: 88.975 ± 0.002°
• γ: 75.965 ± 0.001°
• Cell volume: 561.64 ± 0.03 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: 0.0361
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No