Information card for entry 8106003

Structure parameters

• Formula: C11 H12 N4
• Calculated formula: C11 H12 N4
• SMILES: c1(c(cccn1)C)NCc1cncnc1
• Title of publication: Crystal structure of 3-methyl-N-(pyrimidin-5-ylmethyl)pyridin-2-amine, C11H12N4
• Authors of publication: Shi, Yun-Lian; Nie, Xu-Liang; Huang, Tao; Xie, Jin-Hui; Peng, Da-Yong; Shi, Xu-Gen; Li, Bao-Tong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 6
• Pages of publication: 1271 - 1272
• a: 6.6939 ± 0.001 Å
• b: 8.8034 ± 0.0013 Å
• c: 9.114 ± 0.0013 Å
• α: 97.749 ± 0.002°
• β: 99.285 ± 0.002°
• γ: 95.917 ± 0.002°
• Cell volume: 520.9 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.103
• 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: No