Information card for entry 2201239

Structure parameters

• Formula: C11 H12 N4
• Calculated formula: C11 H12 N4
• SMILES: N1=C(C(C(=NC(=C1C#N)C#N)C)CC)C
• Title of publication: 6-Ethyl-5,7-dimethyl-6<i>H</i>-1,4-diazepine-2,3-dicarbonitrile
• Authors of publication: Nesterov, Volodymyr V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1458 - o1459
• a: 7.416 ± 0.0015 Å
• b: 13.344 ± 0.003 Å
• c: 11.141 ± 0.002 Å
• α: 90°
• β: 92.9 ± 0.03°
• γ: 90°
• Cell volume: 1101.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.1141
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes