Information card for entry 2022324

Structure parameters

• Common name: Acriflavinium 3,5-dinitrobenzoate‒3,5-dinitrobenzoic acid‒water (1/1/1)
• Chemical name: 3,6-Diamino-10-methylacridin-10-ium 3,5-dinitrobenzoate‒3,5-dinitrobenzoic acid‒water (1/1/1)
• Formula: C28 H23 N7 O13
• Calculated formula: C28 H23 N7 O13
• Title of publication: Structural characterization and theoretical calculations of the monohydrate of the 1:2 cocrystal salt formed from acriflavine and 3,5-dinitrobenzoic acid
• Authors of publication: Marczak, Maria; Biereg, Kinga; Zadykowicz, Beata; Sikorski, Artur
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 116 - 122
• a: 7.4532 ± 0.00017 Å
• b: 8.26902 ± 0.00019 Å
• c: 23.1876 ± 0.0006 Å
• α: 90°
• β: 97.362 ± 0.002°
• γ: 90°
• Cell volume: 1417.29 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes