Information card for entry 8107127

Structure parameters

• Chemical name: 5-(4-(1<i>H</i>-tetrazol-5-yl)phenyl)-1<i>H</i>- imidazol-3-ium 7-carboxy-1,3-dioxo-1<i>H</i>,3<i>H</i>-benzo[<i>de</i>] isochromene-6-carboxylate monohydrate
• Formula: C24 H16 N6 O8
• Calculated formula: C24 H16 N6 O8
• Title of publication: Crystal structure of 5-(4-(1H-tetrazol-5-yl)phenyl)-1H-imidazol-3-ium 7-carboxy-1,3-dioxo-1H,3H-benzo[de]isochromene-6-carboxylate monohydrate 4,5-anhydride, C24H16N6O8
• Authors of publication: Sheng, Liang-Quan; Xu, Hua-Jie
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1149 - 1151
• a: 8.9705 ± 0.001 Å
• b: 25.494 ± 0.003 Å
• c: 10.2372 ± 0.0012 Å
• α: 90°
• β: 112.888 ± 0.002°
• γ: 90°
• Cell volume: 2156.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No