Information card for entry 1550846

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-(3,4-Dimethylphenyl)-1-[5-(phenylethynyl)thiophen-2-yl]methanimine
• Formula: C21 H17 N S
• Calculated formula: C21 H17 N S
• SMILES: c1ccccc1C#Cc1ccc(/C=N/c2cc(c(cc2)C)C)s1
• Title of publication: (<i>E</i>)-<i>N</i>-(3,4-Dimethylphenyl)-1-[5-(phenylethynyl)thiophen-2-yl]methanimine
• Authors of publication: Crundwell, Guy; Crundwell, Hugh Ian
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: x190363
• a: 5.9435 ± 0.0003 Å
• b: 22.7785 ± 0.0007 Å
• c: 15.091 ± 0.0009 Å
• α: 90°
• β: 124.087 ± 0.008°
• γ: 90°
• Cell volume: 1692.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0809
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes