Information card for entry 2239571

Structure parameters

• Chemical name: 9-Aminoacridin-10-ium 4-aminobenzoate dihydrate
• Formula: C20 H21 N3 O4
• Calculated formula: C20 H21 N3 O4
• SMILES: [O-]C(=O)c1ccc(N)cc1.[nH+]1c2ccccc2c(N)c2ccccc12.O.O
• Title of publication: 9-Aminoacridin-10-ium 4-aminobenzoate dihydrate
• Authors of publication: Dhanabalan, Nallathambi; Thanigaimani, Kaliyaperumal; Arshad, Suhana; Razak, Ibrahim Abdul; Santhanaraj, K. Joseph
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o657 - o658
• a: 25.6891 ± 0.0009 Å
• b: 7.28 ± 0.0002 Å
• c: 21.6485 ± 0.0006 Å
• α: 90°
• β: 114.865 ± 0.001°
• γ: 90°
• Cell volume: 3673.33 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes