Information card for entry 2237014

Structure parameters

• Chemical name: Bis(2,6-diamino-4-chloropyrimidin-1-ium) fumarate
• Formula: C6 H7 Cl N4 O2
• Calculated formula: C6 H7 Cl N4 O2
• SMILES: c1(nc(cc([nH+]1)N)Cl)N.C(=O)(/C=C/C(=O)[O-])[O-].c1(nc(cc([nH+]1)N)Cl)N
• Title of publication: Bis(2,6-diamino-4-chloropyrimidin-1-ium) fumarate
• Authors of publication: Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Farhadikoutenaei, Abbas; 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: o3321 - o3322
• a: 5.4478 ± 0.0007 Å
• b: 10.5187 ± 0.0014 Å
• c: 14.8171 ± 0.0018 Å
• α: 90°
• β: 100.99 ± 0.004°
• γ: 90°
• Cell volume: 833.5 ± 0.18 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: 0.046
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes