Information card for entry 8105786

Structure parameters

• Formula: C22 H21 N O8 S
• Calculated formula: C22 H21 N O8 S
• Title of publication: Crystal structure of N-methylanilinium 5,7-dihydroxy-4-oxo-2-phenyl-4H-chromene-8-sulfonate monohydrate, C22H21NO8S
• Authors of publication: Li, Wu-Wu; Zheng, Min-Yan; Ying, Guo; Jiang, Yan-Ping; Wang, Qiao; Wang, Mei; Ji, Min-Xiang; Zhang, Yu-Tao; Zhang, Zun-Ting
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 581 - 583
• a: 7.095 ± 0.004 Å
• b: 11.882 ± 0.007 Å
• c: 13.661 ± 0.008 Å
• α: 95.004 ± 0.009°
• β: 104.918 ± 0.009°
• γ: 107.323 ± 0.009°
• Cell volume: 1045.5 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1607
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No