Information card for entry 2105751

Structure parameters

• Chemical name: (N-(2,6-dichlorophenyl)thioamide).(N-(2,6-dimethylphenyl)thioamide) 0.11:0.89
• Formula: C8.78 H10.35 Cl0.22 N S
• Calculated formula: C8.782 H10.346 Cl0.218 N S
• SMILES: S=CNc1c(C)cccc1C.S=CNc1c(Cl)cccc1Cl
• Title of publication: Formation of isostructural solid solutions in 2,6-disubstituted <i>N</i>-phenylformamides and <i>N</i>-phenylthioamides
• Authors of publication: Omondi, Bernard; Lemmerer, Andreas; Fernandes, Manuel A.; Levendis, Demetrius C.; Layh, Marcus
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 106 - 114
• a: 9.208 ± 0.0001 Å
• b: 13.142 ± 0.0002 Å
• c: 14.617 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1768.83 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No