Information card for entry 2209322

Structure parameters

• Chemical name: 2-Amino-3-(4-methoxybenzylideneamino)butenedinitrile
• Formula: C12 H10 N4 O
• Calculated formula: C12 H10 N4 O
• SMILES: C(=N\C(=C(/N)C#N)C#N)/c1ccc(OC)cc1
• Title of publication: 2-Amino-3-(4-methoxybenzylideneamino)butenedinitrile
• Authors of publication: Wu, Chang-Ju; Zhang, Xia; Zhang, Gui-Qiu; Liu, Lian-Dong; Shi, Jing-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2571 - o2572
• a: 11.108 ± 0.002 Å
• b: 25.481 ± 0.005 Å
• c: 4.0203 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1137.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.312
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes