Information card for entry 8104810

Structure parameters

• Common name: <i>para</i>-toluidine
• Chemical name: <i>para</i>-methylaniline
• Formula: C7 H9 N
• Calculated formula: C7 H9 N
• SMILES: Nc1ccc(cc1)C
• Title of publication: Redetermination of the crystal structure of para-toluidine, C7H9N
• Authors of publication: Hosten, Eric C.; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 2
• Pages of publication: 293 - 295
• a: 8.9239 ± 0.0005 Å
• b: 5.955 ± 0.0003 Å
• c: 23.1168 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1228.47 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No