Information card for entry 7232330

Structure parameters

• Chemical name: 4-iodoaniline 3,5-dinitrobenzoic acid
• Formula: C13 H10 I N3 O6
• Calculated formula: C13 H10 I 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: 7.2766 ± 0.0003 Å
• b: 7.3862 ± 0.0003 Å
• c: 14.2883 ± 0.0005 Å
• α: 99.348 ± 0.003°
• β: 103.715 ± 0.004°
• γ: 90.271 ± 0.003°
• Cell volume: 735.39 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0633
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No