Information card for entry 7215337

Structure parameters

• Formula: C16 H13 N3 O S
• Calculated formula: C16 H13 N3 O S
• SMILES: S(C1=N/C(=C\c2ncccc2)C(=O)N1c1ccccc1)C
• Title of publication: Polymorphism of 5-(pyridin-2-ylmethylene)-3-phenyl-2-methylthio-3,5-dihydro-4H-imidazole-4-one
• Authors of publication: Guzei, Ilia A.; Gunn, Erica M.; Spencer, Lara C.; Schomaker, Jennifer M.; Rigoli, Jared W.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3444
• a: 10.1716 ± 0.0002 Å
• b: 12.1281 ± 0.0003 Å
• c: 12.4038 ± 0.0003 Å
• α: 90°
• β: 111.816 ± 0.001°
• γ: 90°
• Cell volume: 1420.57 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No