Information card for entry 8105855

Structure parameters

• Formula: C32 H34 N4 O6 S2
• Calculated formula: C32 H34 N4 O6 S2
• Title of publication: Crystal structure of 2-(4-ammoniocyclohexyl)-3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2-ium 2-[(2-carboxylatophenyl)disulfanyl]benzoate dihydrate, [C18H22N4][C14H8O4S2] ⋅ 2H2O
• Authors of publication: Tan, Sang Loon; Tiekink, Edward R.T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 797 - 799
• a: 9.7616 ± 0.0001 Å
• b: 16.7411 ± 0.0002 Å
• c: 18.6843 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3053.39 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No