Information card for entry 2233704

Structure parameters

• Chemical name: 2-Chloropyrimidin-4-amine
• Formula: C4 H4 Cl N3
• Calculated formula: C4 H4 Cl N3
• SMILES: Clc1nccc(N)n1
• Title of publication: 2-Chloropyrimidin-4-amine
• Authors of publication: van Albada, Gerard A.; Ghazzali, Mohamed; Al-Farhan, Khalid; Reedijk, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o302
• a: 3.83162 ± 0.00019 Å
• b: 11.8651 ± 0.0007 Å
• c: 12.7608 ± 0.0007 Å
• α: 90°
• β: 100.886 ± 0.002°
• γ: 90°
• Cell volume: 569.7 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes