Information card for entry 1551742

Structure parameters

• Formula: C7 H12 B N O5 S
• Calculated formula: C7 H12 B N O5 S
• SMILES: c1cc(c[n+](C)c1)B(O)O.S(=O)(=O)(C)[O-]
• Title of publication: A Crystal Structure of Methanesulfonate Salt of 3-(N-Methyl)pyridinium Boronic Acid
• Authors of publication: IWATSUKI, Satoshi; KANAMITSU, Yuki; DANJO, Hiroshi; ISHIHARA, Koji
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2011
• Journal volume: 27
• Pages of publication: 61
• a: 8.946 ± 0.0018 Å
• b: 8.838 ± 0.0018 Å
• c: 13.85 ± 0.003 Å
• α: 90°
• β: 105.28 ± 0.03°
• γ: 90°
• Cell volume: 1056.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No