Information card for entry 1513164

Structure parameters

• Formula: C21 H21 N3 O13 S2
• Calculated formula: C21 H21 N3 O13 S2
• SMILES: Oc1c(cc(cc1)S(=O)(=O)[O-])C(=O)O.NC(=[NH2+])c1ccc([NH3+])cc1.OC(=O)c1c(O)ccc(S(=O)(=O)[O-])c1.O
• Title of publication: NPhysical optical properties and crystal structures of organic 5-sulfosalicylates–theoretical and experimental study
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2011
• Journal volume: 1003
• Pages of publication: 1 - 9
• a: 7.1585 ± 0.0011 Å
• b: 9.3512 ± 0.0015 Å
• c: 35.924 ± 0.006 Å
• α: 90°
• β: 90.216 ± 0.005°
• γ: 90°
• Cell volume: 2404.8 ± 0.7 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 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: 0.0592
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No