Information card for entry 7232333

Structure parameters

• Chemical name: 4-bromoanilinium 3,5-dinitrobenzoate
• Formula: C13 H10 Br N3 O6
• Calculated formula: C13 H10 Br N3 O6
• Title of publication: Living in the salt-cocrystal continuum: indecisive organic complexes with thermochromic behaviour
• Authors of publication: Jones, Charlotte L.; Skelton, Jonathan M.; Parker, Stephen C.; Raithby, Paul R.; Walsh, Aron; Wilson, Chick C.; Thomas, Lynne H.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 10
• Pages of publication: 1626
• a: 6.7937 ± 0.0001 Å
• b: 11.9574 ± 0.0001 Å
• c: 35.8729 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2914.13 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No