Information card for entry 2236934

Structure parameters

• Chemical name: 2,6-Diamino-4-chloropyrimidine‒benzoic acid (1/1)
• Formula: C11 H11 Cl N4 O2
• Calculated formula: C11 H11 Cl N4 O2
• SMILES: Clc1nc(nc(N)c1)N.OC(=O)c1ccccc1
• Title of publication: 2,6-Diamino-4-chloropyrimidine‒benzoic acid (1/1)
• Authors of publication: Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3442 - o3443
• a: 8.7817 ± 0.0017 Å
• b: 5.7032 ± 0.0012 Å
• c: 24.026 ± 0.004 Å
• α: 90°
• β: 95.493 ± 0.004°
• γ: 90°
• Cell volume: 1197.8 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.0395
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes