Information card for entry 1519892

Structure parameters

• Formula: C14 H16 N S2
• Calculated formula: C14 H15.999 N S2
• Title of publication: C14H16NS2
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Skabara, Peter J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 612
• a: 8.7385 ± 0.0002 Å
• b: 9.1156 ± 0.0001 Å
• c: 16.4786 ± 0.0003 Å
• α: 90°
• β: 91.064 ± 0.001°
• γ: 90°
• Cell volume: 1312.4 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No