Information card for entry 4510822

Structure parameters

• Formula: C52 H62 Cl2 N2 O10
• Calculated formula: C52 H62 Cl2 N2 O10
• SMILES: C(=O)(C(c1ccccc1)(c1ccccc1)O)O[C@H]1C[C@H]2[N+]3([C@H](CC2)C1)CCCC3.C(=O)(C(=O)O)O.[Cl-].C(=O)(C(c1ccccc1)(c1ccccc1)O)O[C@H]1C[C@H]2[N+]3([C@H](CC2)C1)CCCC3.[Cl-]
• Title of publication: Application and Comparison of Cocrystallization Techniques on Trospium Chloride Cocrystals
• Authors of publication: Sládková, Veronika; Cibulková, Jana; Eigner, Václav; Šturc, Antonín; Kratochvíl, Bohumil; Rohlíček, Jan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2931
• a: 43.4462 ± 0.0007 Å
• b: 6.61949 ± 0.0001 Å
• c: 16.5083 ± 0.0002 Å
• α: 90°
• β: 99.7909 ± 0.0014°
• γ: 90°
• Cell volume: 4678.5 ± 0.12 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections: 0.1221
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9214
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No