Information card for entry 2208097

Structure parameters

• Chemical name: 2-Amino-3-(4-hydroxybenzylideneamino)butenedinitrile monohydrate
• Formula: C11 H10 N4 O2
• Calculated formula: C11 H10 N4 O2
• SMILES: N(=C/c1ccc(O)cc1)\C(=C(C#N)/N)C#N.O
• Title of publication: 2-Amino-3-(4-hydroxybenzylideneamino)butenedinitrile monohydrate
• Authors of publication: Shi, Jing-Min; Zhang, Xia; Xu, Hai-Yan; Liu, Lian-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o831 - o832
• a: 9.848 ± 0.002 Å
• b: 7.0388 ± 0.0015 Å
• c: 16.473 ± 0.003 Å
• α: 90°
• β: 90.604 ± 0.003°
• γ: 90°
• Cell volume: 1141.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes