Information card for entry 4513564

Structure parameters

• Formula: C15 H16 N2 O6 S
• Calculated formula: C15 H16 N2 O6 S
• SMILES: c1(c(c(c(c[nH+]1)CO)CO)O)C.C1(=O)c2c(cccc2)S(=O)([O-])=N1
• Title of publication: Multicomponent Adducts of Pyridoxine: An Evaluation of the Formation of Eutectics and Molecular Salts
• Authors of publication: Ganduri, Ramesh; Cherukuvada, Suryanarayan; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3474
• a: 12.1306 ± 0.0003 Å
• b: 8.6404 ± 0.0002 Å
• c: 15.1096 ± 0.0004 Å
• α: 90°
• β: 110.143 ± 0.003°
• γ: 90°
• Cell volume: 1486.82 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No