Information card for entry 1542460

Structure parameters

• Chemical name: Dimethyl[(<i>E</i>)-2-(1-methyl-5-nitro-1<i>H</i>-imidazol-4-yl)ethenyl]amine
• Formula: C8 H12 N4 O2
• Calculated formula: C8 H12 N4 O2
• SMILES: n1(C)cnc(/C=C/N(C)C)c1N(=O)=O
• Title of publication: Crystal structure of dimethyl[(<i>E</i>)-2-(1-methyl-5-nitro-1<i>H</i>-imidazol-4-yl)ethenyl]amine
• Authors of publication: Beliaev, Nikolai; Slepukhin, Pavel
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x152488
• a: 10.5015 ± 0.0012 Å
• b: 23.561 ± 0.003 Å
• c: 7.7533 ± 0.0006 Å
• α: 90°
• β: 96.604 ± 0.008°
• γ: 90°
• Cell volume: 1905.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1139
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes