Information card for entry 7215338

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: 17.0269 ± 0.0004 Å
• b: 23.4679 ± 0.0006 Å
• c: 6.9207 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2765.41 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No