Information card for entry 2312534

Structure parameters

• Formula: C29 H31.32 Cl2 N7 O4.16 S3
• Calculated formula: C29 H31.32 Cl2 N7 O4.16 S3
• Title of publication: Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid.
• Authors of publication: Ben, Anna; Hoelm, Marta; Chęcińska, Lilianna
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 294 - 304
• a: 13.0291 ± 0.0001 Å
• b: 10.9297 ± 0.0001 Å
• c: 23.8029 ± 0.0003 Å
• α: 90°
• β: 102.897 ± 0.001°
• γ: 90°
• Cell volume: 3304.12 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No