Information card for entry 2236968

Structure parameters

• Chemical name: 2-[(<i>E</i>)-(Pyridin-2-ylmethylidene)amino]thiophene-3-carbonitrile
• Formula: C11 H7 N3 S
• Calculated formula: C11 H7 N3 S
• SMILES: s1ccc(c1/N=C/c1ncccc1)C#N
• Title of publication: 2-[(<i>E</i>)-(Pyridin-2-ylmethylidene)amino]thiophene-3-carbonitrile
• Authors of publication: Bolduc, Andréanne; Knipping, Étienne; Skene, W. G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3262
• a: 3.8451 ± 0.0001 Å
• b: 20.8901 ± 0.0004 Å
• c: 12.2725 ± 0.0002 Å
• α: 90°
• β: 94.952 ± 0.001°
• γ: 90°
• Cell volume: 982.1 ± 0.04 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes