Information card for entry 8105207

Structure parameters

• Formula: C14 H14 Br N O6
• Calculated formula: C14 H14 Br N O6
• Title of publication: Crystal structure of trans-1,2-bis(pyridinium-4-yl) ethylene bis(2-carboxy-4-bromobenzoate) – water (1/4), C14H14BrNO6
• Authors of publication: Wei-Wei, Yuan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 2
• Pages of publication: 289 - 291
• a: 6.9693 ± 0.0003 Å
• b: 8.6514 ± 0.0005 Å
• c: 13.6726 ± 0.0008 Å
• α: 72.774 ± 0.005°
• β: 81.547 ± 0.004°
• γ: 74.37 ± 0.004°
• Cell volume: 756.26 ± 0.07 ų
• Cell temperature: 290.7 ± 0.3 K
• Ambient diffraction temperature: 290.7 ± 0.3 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: 0.044
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0562
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No