Information card for entry 7213040

Structure parameters

• Chemical name: N-Propyl-4-nitroaniline
• Formula: C9 H12 N2 O2
• Calculated formula: C9 H12 N2 O2
• SMILES: N(=O)(=O)c1ccc(NCCC)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: 5.076 ± 0.002 Å
• b: 13.123 ± 0.016 Å
• c: 15.19 ± 0.005 Å
• α: 71.9 ± 0.07°
• β: 81.91 ± 0.04°
• γ: 80.04 ± 0.07°
• Cell volume: 943.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No