Information card for entry 7232334

Structure parameters

• Chemical name: 4-bromoaniline 3,5-dinitrobenzoic acid
• 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: 7.3332 ± 0.001 Å
• b: 13.937 ± 0.002 Å
• c: 15.611 ± 0.002 Å
• α: 65.133 ± 0.005°
• β: 82.758 ± 0.006°
• γ: 83.33 ± 0.006°
• Cell volume: 1432.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0403
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No