Information card for entry 4510572

Structure parameters

• Formula: C6 H6 N2 S
• Calculated formula: C6 H6 N2 S
• SMILES: c1(ncccc1)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: 5.8027 ± 0.0016 Å
• b: 7.421 ± 0.003 Å
• c: 15.595 ± 0.006 Å
• α: 90°
• β: 94.027 ± 0.011°
• γ: 90°
• Cell volume: 669.9 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No