Information card for entry 4510821

Structure parameters

• Formula: C32 H36 Cl N O6
• Calculated formula: C32 H36 Cl N O6
• SMILES: c1(c(cccc1)O)C(=O)O.C(=O)(C(c1ccccc1)(c1ccccc1)O)OC1C[C@@H]2CC[C@H](C1)[N+]12CCCC1.[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: 20.0561 ± 0.0005 Å
• b: 19.5073 ± 0.0002 Å
• c: 9.6398 ± 0.0002 Å
• α: 90°
• β: 130.671 ± 0.004°
• γ: 90°
• Cell volume: 2860.5 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections: 0.1292
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9703
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No