Information card for entry 4510577

Structure parameters

• Formula: C7 H6 Cl N S
• Calculated formula: C7 H6 Cl N S
• SMILES: c1(cc(ccc1)Cl)C(=S)N
• Title of publication: Crystal Landscape of Primary Aromatic Thioamides
• Authors of publication: Eccles, Kevin S.; Morrison, Robin E.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2753
• a: 4.042 ± 0.0008 Å
• b: 5.6966 ± 0.0012 Å
• c: 16.617 ± 0.003 Å
• α: 91.143 ± 0.005°
• β: 95.903 ± 0.005°
• γ: 92.81 ± 0.005°
• Cell volume: 380.01 ± 0.13 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0529
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No