Information card for entry 7200740

Structure parameters

• Common name: 2,6-dimethylphenylthioamide
• Chemical name: 2,6-dimethylphenylthioamide
• Formula: C9 H11 N S
• Calculated formula: C9 H11 N S
• SMILES: c1(c(cccc1C)C)NC=S
• Title of publication: The influence of substitution and weak interactions on the crystal structures of a series of 2,6-disubstituted N-arylthioamides
• Authors of publication: Omondi, Bernard; Lemmerer, Andreas; Fernandes, Manuel A.; Levendis, Demetrius C.; Layh, Marcus
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1658
• a: 14.555 ± 0.002 Å
• b: 8.0597 ± 0.0013 Å
• c: 16.133 ± 0.003 Å
• α: 90°
• β: 101.422 ± 0.004°
• γ: 90°
• Cell volume: 1855.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No