Information card for entry 2244182

Structure parameters

• Chemical name: <i>N</i>-methyl-<i>N</i>'-(Pyridin-2-yl)benzene-1,2-diamine
• Formula: C12 H13 N3
• Calculated formula: C12 H13 N3
• SMILES: N(c1ncccc1)c1ccccc1NC
• Title of publication: Intermolecular hydrogen bonding in <i>N</i>-methyl-<i>N</i>'-(pyridin-2-yl)benzene-1,2-diamine
• Authors of publication: Collis, Gavin; Bilyk, Alex; Kazanori, Ueno; Forsyth, Craig M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• a: 13.4639 ± 0.0002 Å
• b: 7.8555 ± 0.0001 Å
• c: 20.1288 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2128.94 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0294
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes