Information card for entry 2236079

Structure parameters

• Chemical name: 1-(Naphthalen-1-yl)-3-[(thiophen-2-yl)carbonyl]thiourea
• Formula: C16 H12 N2 O S2
• Calculated formula: C16 H12 N2 O S2
• SMILES: S=C(Nc1cccc2c1cccc2)NC(=O)c1cccs1
• Title of publication: 1-(Naphthalen-1-yl)-3-[(thiophen-2-yl)carbonyl]thiourea
• Authors of publication: Singh, Durga P.; Pratap, Seema; Gupta, Sushil K.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2882 - o2883
• a: 14.929 ± 0.002 Å
• b: 5.9086 ± 0.0008 Å
• c: 17.071 ± 0.003 Å
• α: 90°
• β: 104.03 ± 0.014°
• γ: 90°
• Cell volume: 1460.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0956
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes