Information card for entry 7210162

Structure parameters

• Common name: 2,3-Diaminopyrimidinium 4-nitrophenolate 4-nitrophenol
• Chemical name: 2,3-Diaminopyrimidinium 4-nitrophenolate 4-nitrophenol
• Formula: C16 H16 N6 O6
• Calculated formula: C16 H16 N6 O6
• SMILES: O=N(=O)c1ccc(O)cc1.O=N(=O)c1ccc([O-])cc1.[nH+]1c(N)nc(N)cc1
• Title of publication: New acentric materials constructed from aminopyridines and 4-nitrophenol
• Authors of publication: Draguta, Sergiu; Fonari, Marina S.; Masunov, Artëm E.; Zazueta, Joel; Sullivan, Shannon; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 4700
• a: 5.016 ± 0.0004 Å
• b: 21.6277 ± 0.0016 Å
• c: 15.7012 ± 0.0013 Å
• α: 90°
• β: 90.769 ± 0.001°
• γ: 90°
• Cell volume: 1703.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No