Information card for entry 8106187

Structure parameters

• Formula: C21 H22 N Na O11 S
• Calculated formula: C21 H22 N Na O11 S
• Title of publication: Synthesis and crystal structure of poly[aqua{μ3-(1S,2S)-1-((7-hydroxy-3-(4-hydroxy-3-sulfonatophenyl)-4-oxo-4H-chromen-8-yl)methyl)pyrrolidin-1-ium-2-carboxylato-κ4 O,O′:O′′:O′′′}sodium(I)] monohydrate, C21H22NNaO11S
• Authors of publication: Chen, Hai-Lin; Pan, Li-Wei; Zhang, Hui-Ying; Yin, Xiu-Ju
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 3
• Pages of publication: 469 - 471
• a: 8.0489 ± 0.0004 Å
• b: 10.6418 ± 0.0005 Å
• c: 24.485 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2097.26 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No