Information card for entry 2017043

Structure parameters

• Common name: quinacrinium bis(2-carboxy-4,5-dichlorobenzoate) tetrahydrate
• Chemical name: [4-(6-chloro-2-methoxyacridin-10-ium-9-ylamino)pentyl]diethylammonium bis(2-carboxy-4,5-dichlorobenzoate) tetrahydrate
• Formula: C39 H46 Cl5 N3 O13
• Calculated formula: C39 H46 Cl5 N3 O13
• SMILES: Clc1cc2[nH+]c3ccc(OC)cc3c(NC(C)CCC[NH+](CC)CC)c2cc1.Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-].Clc1cc(c(cc1Cl)C(=O)[O-])C(=O)O.O.O.O.O
• Title of publication: Unusual hydrate stabilization in the two-dimensional layered structure of quinacrinium bis(2-carboxy-4,5-dichlorobenzoate) tetrahydrate, a proton-transfer compound of the drug quinacrine
• Authors of publication: Smith, Graham; Wermuth, Urs D.; Sagatys, Dalius S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o131 - o133
• a: 10.6392 ± 0.0006 Å
• b: 11.6737 ± 0.0005 Å
• c: 18.203 ± 0.0012 Å
• α: 77.961 ± 0.005°
• β: 89.549 ± 0.005°
• γ: 76.432 ± 0.005°
• Cell volume: 2147.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1217
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes