Information card for entry 2218378

Structure parameters

• Chemical name: (E)-N-(6-Chloro-3-pyridylmethyl)-N-ethyl-N'-methyl-2-nitroethylene-1,1-diamine
• Formula: C11 H15 Cl N4 O2
• Calculated formula: C11 H15 Cl N4 O2
• SMILES: Clc1ncc(cc1)CN(CC)C(=C/N(=O)=O)/NC
• Title of publication: (<i>E</i>)-<i>N</i>-(6-Chloro-3-pyridylmethyl)-<i>N</i>-ethyl-<i>N</i>'-methyl-2-nitroethylene-1,1-diamine
• Authors of publication: Xu, Liang-Zhong; Yang, Zhi; Yi, Xu; An, Guang-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1074
• a: 7.7252 ± 0.0015 Å
• b: 7.9281 ± 0.0016 Å
• c: 20.787 ± 0.004 Å
• α: 90°
• β: 92.34 ± 0.03°
• γ: 90°
• Cell volume: 1272.1 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes