Information card for entry 2226286

Structure parameters

• Chemical name: 4-[(2<i>E</i>)-2-(4-Chlorobenzylidene)hydrazinylidene]-1-methyl- 1,4-dihydropyridine monohydrate
• Formula: C13 H14 Cl N3 O
• Calculated formula: C13 H14 Cl N3 O
• SMILES: Clc1ccc(cc1)/C=N/N=C1C=CN(C=C1)C.O
• Title of publication: 4-[(2<i>E</i>)-2-(4-Chlorobenzylidene)hydrazinylidene]-1-methyl-1,4-dihydropyridine monohydrate
• Authors of publication: Aydın, Abdullah; Akkurt, Mehmet; Alptüzün, Vildan; Büyükgüngör, Orhan; Holzgrabe, Ulrike; Radacki, Krzysztof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1324 - o1325
• a: 5.8492 ± 0.0004 Å
• b: 20.3101 ± 0.001 Å
• c: 12.2035 ± 0.0007 Å
• α: 90°
• β: 113.855 ± 0.004°
• γ: 90°
• Cell volume: 1325.9 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• 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: 0.0877
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes