Information card for entry 8106552

Structure parameters

• Formula: C16 H13 N2 O9.5
• Calculated formula: C16 H13 N2 O9.5
• Title of publication: Crystal structure of (E)-4,4′-(ethene-1,2-diyl)bis(3-nitrobenzoic acid) 1.5 hydrate, C16H13N2O9.5
• Authors of publication: Song, Li; Hui, Liu; Linxin, Deng; Xiangdong, Qin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 411 - 412
• a: 7.3757 ± 0.0004 Å
• b: 7.7827 ± 0.0005 Å
• c: 15.2903 ± 0.001 Å
• α: 79.473 ± 0.004°
• β: 82.927 ± 0.001°
• γ: 72.069 ± 0.004°
• Cell volume: 818.92 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No