Information card for entry 4000019

Structure parameters

• Common name: m-nitroaniline
• Chemical name: m-nitroaniline
• Formula: C6 H6 N2 O2
• Calculated formula: C6 H6 N2 O2
• SMILES: Nc1cccc(c1)N(=O)=O
• Title of publication: Hydrogen Bonding in Nitroanilines: Neutron Diffraction Study of m-Nitroaniline at 100 K
• Authors of publication: Goeta, Andrés E.; Wilson, Chick C.; Autino, Juan C.; Ellena, Javier; Punte, Graciela
• Journal of publication: Chemistry of Materials
• Year of publication: 2000
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3342 - 3346
• a: 18.905 ± 0.004 Å
• b: 6.484 ± 0.001 Å
• c: 5.016 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 614.9 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No