Information card for entry 7232328

Structure parameters

• Chemical name: 4-bromo-2-methylanilinium 3,5-dinitrobenzoate
• Formula: C14 H12 Br N3 O6
• Calculated formula: C14 H12 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: 10.4081 ± 0.0004 Å
• b: 5.8338 ± 0.0002 Å
• c: 13.2672 ± 0.0005 Å
• α: 90°
• β: 107.035 ± 0.004°
• γ: 90°
• Cell volume: 770.22 ± 0.05 ų
• Cell temperature: 150.2 ± 0.3 K
• Ambient diffraction temperature: 150.2 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No