Information card for entry 7055641

Structure parameters

• Chemical name: Hydrogen bis(9-carboxy-10-methylacridinium) chloride dihydrate
• Formula: C30 H31 Cl N2 O8
• Calculated formula: C30 H31 Cl N2 O8
• 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: 9.4378 ± 0.0004 Å
• b: 7.0489 ± 0.0003 Å
• c: 21.1972 ± 0.0008 Å
• α: 90°
• β: 97.158 ± 0.004°
• γ: 90°
• Cell volume: 1399.18 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.2128
• Weighted residual factors for all reflections included in the refinement: 0.2259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No