Information card for entry 2312535

Structure parameters

• Formula: C39 H31 Cl8 N7 O2 S3
• Calculated formula: C39 H31 Cl8 N7 O2 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: 8.7764 ± 0.0003 Å
• b: 15.8851 ± 0.0006 Å
• c: 16.5229 ± 0.0006 Å
• α: 88.869 ± 0.003°
• β: 80.569 ± 0.003°
• γ: 74.929 ± 0.003°
• Cell volume: 2193.6 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No