Information card for entry 2237099

Structure parameters

• Chemical name: <i>N</i>-(1,3-Thiazol-2-yl)-<i>N</i>'-[(thiophen-2-yl)carbonyl]thiourea hemihydrate
• Formula: C9 H8 N3 O1.5 S3
• Calculated formula: C9 H8 N3 O1.5 S3
• SMILES: s1cccc1C(=O)NC(=S)Nc1sccn1.O
• Title of publication: <i>N</i>-(1,3-Thiazol-2-yl)-<i>N</i>'-[(thiophen-2-yl)carbonyl]thiourea hemihydrate
• Authors of publication: Singh, Durga Prasad; Pratap, Seema; Yildirim, Sema Öztürk; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3295
• a: 7.4489 ± 0.0004 Å
• b: 11.106 ± 0.0006 Å
• c: 14.7935 ± 0.0007 Å
• α: 93.559 ± 0.004°
• β: 99.813 ± 0.004°
• γ: 107.789 ± 0.005°
• Cell volume: 1139.74 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes