Information card for entry 2300303

Structure parameters

• Chemical name: m-nitroaniline
• Formula: C6 H6 N2 O2
• Calculated formula: C6 H6 N2 O2
• SMILES: O=N(=O)c1cc(N)ccc1
• Title of publication: The XIPHOS diffraction facility for extreme sample conditions
• Authors of publication: Probert, Michael R.; Robertson, Craig M.; Coome, Jonathan A.; Howard, Judith A. K.; Michell, Brian C.; Goeta, Andrés E.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2010
• Journal volume: 43
• Journal issue: 6
• Pages of publication: 1415 - 1418
• a: 18.7169 ± 0.0004 Å
• b: 6.5215 ± 0.0002 Å
• c: 5.0014 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 610.48 ± 0.03 ų
• Cell temperature: 2 K
• Ambient diffraction temperature: 2 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: 0.0359
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No