Information card for entry 2312765

Structure parameters

• Chemical name: 4-Methylpyridine pentachlorophenol
• Formula: C12 H8 Cl5 N O
• Calculated formula: C12 H8 Cl5 N O
• SMILES: Clc1c([O-])c(Cl)c(Cl)c(Cl)c1Cl.[nH+]1ccc(cc1)C
• Title of publication: Computation screening for incorrectly determined cocrystal structures.
• Authors of publication: Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 208 - 216
• a: 7.3317 ± 0.0003 Å
• b: 8.9118 ± 0.0003 Å
• c: 11.8169 ± 0.0004 Å
• α: 69.929 ± 0.001°
• β: 84.854 ± 0.001°
• γ: 76.227 ± 0.001°
• Cell volume: 704.33 ± 0.04 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No