Information card for entry 8106197

Structure parameters

• Formula: C18 H17 N3 O S
• Calculated formula: C18 H17 N3 O S
• SMILES: S=C(OC)Nc1ccccc1.n1ccc(cc1)c1ccncc1
• Title of publication: Crystal structure of the (E)-O-methyl-N-phenyl-thiocarbamate – 4,4′-bipyridine (1/1), C18H17N3OS
• Authors of publication: Yeo, Chien Ing; Tiekink, Edward R.T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 3
• Pages of publication: 503 - 505
• a: 13.4754 ± 0.0003 Å
• b: 13.8997 ± 0.0003 Å
• c: 18.03 ± 0.0004 Å
• α: 90°
• β: 107.202 ± 0.003°
• γ: 90°
• Cell volume: 3226.03 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No