Information card for entry 4510570

Structure parameters

• Common name: 3-nitro-thiobenzamide
• Formula: C7 H6 N2 O2 S
• Calculated formula: C7 H6 N2 O2 S
• SMILES: c1(cc(ccc1)N(=O)=O)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: 11.531 ± 0.002 Å
• b: 20.333 ± 0.005 Å
• c: 14.477 ± 0.003 Å
• α: 90°
• β: 107.127 ± 0.007°
• γ: 90°
• Cell volume: 3243.8 ± 1.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No