Information card for entry 2239716

Structure parameters

• Chemical name: 2,6-Diamino-4-(4-chlorophenyl)-1-methyl-1,4-dihydropyridine-3,5-dicarbonitrile
• Formula: C14 H12 Cl N5
• Calculated formula: C14 H12 Cl N5
• SMILES: Clc1ccc(cc1)C1C(=C(N(C(=C1C#N)N)C)N)C#N
• Title of publication: 2,6-Diamino-4-(4-chlorophenyl)-1-methyl-1,4-dihydropyridine-3,5-dicarbonitrile
• Authors of publication: Purushothaman, Michael; Thanigaimani, Kaliyaperumal; Arshad, Suhana; Silambarasan, Sekar; Razak, Ibrahim Abdul; Ali, Kather Mohideen Sithick
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o812 - o813
• a: 8.3893 ± 0.0004 Å
• b: 8.4679 ± 0.0005 Å
• c: 10.2571 ± 0.0006 Å
• α: 93.148 ± 0.004°
• β: 112.478 ± 0.003°
• γ: 93.929 ± 0.003°
• Cell volume: 669.12 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1954
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes