Information card for entry 2236814

Structure parameters

• Chemical name: 3-Methylbenzene-1,2-diamine
• Formula: C7 H10 N2
• Calculated formula: C7 H10 N2
• SMILES: c1ccc(c(c1C)N)N
• Title of publication: 3-Methylbenzene-1,2-diamine
• Authors of publication: Yang, Xiao-Li; Feng, Zhi-Qiang; Hao, Ling-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3346
• a: 11.836 ± 0.002 Å
• b: 7.716 ± 0.0015 Å
• c: 7.743 ± 0.0015 Å
• α: 90°
• β: 90.72 ± 0.03°
• γ: 90°
• Cell volume: 707.1 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes