Information card for entry 2231122

Structure parameters

• Chemical name: 6-Chloro-<i>N</i>^4^-methyl-<i>N</i>^4^-phenylpyrimidine-4,5-diamine
• Formula: C11 H11 Cl N4
• Calculated formula: C11 H11 Cl N4
• SMILES: Clc1ncnc(N(c2ccccc2)C)c1N
• Title of publication: 6-Chloro-<i>N</i>^4^-methyl-<i>N</i>^4^-phenylpyrimidine-4,5-diamine
• Authors of publication: Shi, Fuqiang; Zhu, Li-Hong; Zhang, Long; Li, Ya-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2089
• a: 9.5887 ± 0.0019 Å
• b: 9.948 ± 0.002 Å
• c: 12.671 ± 0.003 Å
• α: 90°
• β: 109.63 ± 0.03°
• γ: 90°
• Cell volume: 1138.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes