Information card for entry 1559961

Structure parameters

• Common name: Sodium Saccharinate 1.875-Hydrate
• Formula: C7 H4 N Na O4.875 S
• Calculated formula: C7 H4 N Na O5.1091 S
• Title of publication: Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate
• Authors of publication: Rekis, Toms; Schaller, Achim M.; Kotla, Surya Rohith; Schönleber, Andreas; Noohinejad, Leila; Tolkiehn, Martin; Paulmann, Carsten; van Smaalen, Sander
• Journal of publication: IUCrJ
• Year of publication: 2021
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 139 - 147
• a: 18.5729 ± 0.0001 Å
• b: 7.0819 ± 0.0001 Å
• c: 29.0233 ± 0.0001 Å
• α: 89.9808 ± 0.0013°
• β: 93.511 ± 0.0001°
• γ: 89.9763 ± 0.0014°
• Cell volume: 3810.31 ± 0.06 ų
• Cell temperature: 40 K
• Ambient diffraction temperature: 40 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: C -1
• Hall space group symbol: -C 1
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for significantly intense reflections: 3
• Goodness-of-fit parameter for all reflections included in the refinement: 2.49
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.5 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No