Information card for entry 7213041

Structure parameters

• Chemical name: N-Butyl-4-nitroaniline
• Formula: C10 H14 N2 O2
• Calculated formula: C10 H14 N2 O2
• SMILES: O=N(=O)c1ccc(NCCCC)cc1
• Title of publication: N-Alkyl-p-nitroanilines: impact of alkyl chain length on crystal structures and optical SHG
• Authors of publication: Gangopadhyay, P.; Venugopal Rao, S.; Narayana Rao, D.; Radhakrishnan, T. P.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 1999
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 1699
• a: 7.468 Å
• b: 15.348 ± 0.018 Å
• c: 18.528 Å
• α: 90 ± 0.05°
• β: 90°
• γ: 90 ± 0.01°
• Cell volume: 2124 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1394
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No