Information card for entry 2105752

Structure parameters

• Chemical name: (N-(2,6-diisopropylphenyl)formamide). (N-(2,6-diisopropylphenyl)thioamide) 0.54:0.46
• Formula: C13 H19 N O0.5 S0.5
• Calculated formula: C13 H19 N O0.536 S0.464
• SMILES: O=CNc1c(cccc1C(C)C)C(C)C.S=CNc1c(cccc1C(C)C)C(C)C
• 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: 9.022 ± 0.001 Å
• b: 9.003 ± 0.0009 Å
• c: 16.005 ± 0.0016 Å
• α: 90°
• β: 103.17 ± 0.005°
• γ: 90°
• Cell volume: 1265.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1116
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No