Information card for entry 7055639

Structure parameters

• Chemical name: 9-Carboxy-10-methylacridinium chloride dihydrate
• Formula: C15 H16 Cl N O4
• Calculated formula: C15 H16 Cl N O4
• SMILES: c1cccc2[n+](c3ccccc3c(c12)C(=O)O)C.O.[Cl-].O
• Title of publication: Structure, formation, thermodynamics and interactions in 9-carboxy-10-methylacridinium-based molecular systems
• Authors of publication: Trzybiński, Damian; Zadykowicz, Beata; Wera, Michał; Serdiuk, Illia E.; Sieradzan, Andrzej; Sikorski, Artur; Storoniak, Piotr; Krzymiński, Karol
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 7359
• a: 9.2602 ± 0.0006 Å
• b: 7.3075 ± 0.0004 Å
• c: 22.2069 ± 0.0012 Å
• α: 90°
• β: 93.583 ± 0.005°
• γ: 90°
• Cell volume: 1499.78 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No