Information card for entry 4512204

Structure parameters

• Common name: N-methyl-N-3-nitrophenylaniline
• Formula: C7 H8 N2 O2
• Calculated formula: C7 H8 N2 O2
• SMILES: O=N(=O)c1cc(NC)ccc1
• Title of publication: Theoretical Multipolar Atom Model Transfer in Nitro-Derivatives ofN-Methylaniline
• Authors of publication: Gajda, Katarzyna; Daszkiewicz, Zdzisław; Kozubek, Ewelina; Ejsmont, Krzysztof; Zarychta, Bartosz
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5737
• a: 6.9742 ± 0.0007 Å
• b: 12.7802 ± 0.0013 Å
• c: 8.293 ± 0.0008 Å
• α: 90°
• β: 104.76 ± 0.01°
• γ: 90°
• Cell volume: 714.78 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0781
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No