Information card for entry 8107399

Structure parameters

• Formula: C22 H24 N2 O12 S
• Calculated formula: C22 H24 N2 O12 S
• Title of publication: Synthesis and crystal structure of 5-(8-(((5-carboxypentyl)ammonio)methyl)-7-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxy-3-nitrobenzenesulfonate monohydrate, C22H24N2O12S
• Authors of publication: Chen, Hai-Lin; Wang, Yan-Ping; Pan, Li-Wei; Wei, Zheng; Tang, Ling-Chan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 2
• Pages of publication: 217 - 219
• a: 38.808 ± 0.0003 Å
• b: 33.3993 ± 0.0003 Å
• c: 7.1666 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9289.06 ± 0.17 ų
• Cell temperature: 99.98 ± 0.11 K
• Ambient diffraction temperature: 99.98 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No