Information card for entry 7210158

Structure parameters

• Common name: 2-Amino,6-methylpyridinium 4-nitrophenolate 4-nitrophenol
• Chemical name: 2-Amino,6-methylpyridinium 4-nitrophenolate 4-nitrophenol
• Formula: C18 H18 N4 O6
• Calculated formula: C18 H18 N4 O6
• SMILES: O=N(=O)c1ccc(O)cc1.O=N(=O)c1ccc([O-])cc1.[nH+]1c(N)cccc1C
• 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: 14.0366 ± 0.001 Å
• b: 10.7686 ± 0.0007 Å
• c: 11.8026 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1784 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No