Information card for entry 7230185

Structure parameters

• Formula: C13 H18 N4 O6 S
• Calculated formula: C13 H18 N4 O6 S
• Title of publication: Solid state transformations of different stoichiometric forms of an organic salt formed from 5-sulfosalicylic acid and hexamethylenetetramine upon dehydration and rehydration
• Authors of publication: Fu, Qiang; Xu, Xi-kun; Liu, Bao-kai; Guo, Fang
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 13
• Pages of publication: 1844
• a: 7.5803 ± 0.0007 Å
• b: 10.411 ± 0.001 Å
• c: 19.476 ± 0.002 Å
• α: 90°
• β: 97.922 ± 0.003°
• γ: 90°
• Cell volume: 1522.3 ± 0.3 ų
• Cell temperature: 222 ± 2 K
• Ambient diffraction temperature: 222.38 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No