Information card for entry 2108526

Structure parameters

• Formula: C50 H82 Cl2 N8 O14 S4
• Calculated formula: C50 H82 Cl2 N8 O14 S4
• Title of publication: Solvates of acotiamide hydrochloride: characterization and phase transformation
• Authors of publication: Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 11.55 ± 0.0013 Å
• b: 15.6355 ± 0.0016 Å
• c: 18.5836 ± 0.0019 Å
• α: 93.782 ± 0.004°
• β: 99.353 ± 0.004°
• γ: 105.965 ± 0.004°
• Cell volume: 3161.9 ± 0.6 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.2402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes