Information card for entry 4513561

Structure parameters

• Formula: C22 H21 N3 O11
• Calculated formula: C22 H21 N3 O11
• SMILES: c1(c(c(c(c[nH+]1)CO)CO)O)C.C(=O)(c1ccc(cc1)N(=O)=O)[O-].C(=O)(c1ccc(cc1)N(=O)=O)O
• 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: 8.425 ± 0.0005 Å
• b: 11.0485 ± 0.0005 Å
• c: 11.9865 ± 0.0005 Å
• α: 95.465 ± 0.004°
• β: 97.045 ± 0.004°
• γ: 103.775 ± 0.004°
• Cell volume: 1066.47 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No