Information card for entry 4511210

Structure parameters

• Formula: C18 H18 N4 O6
• Calculated formula: C18 H18 N4 O6
• SMILES: O=N(=O)c1ccc(O)cc1.[O-]c1ccc(N(=O)=O)cc1.[nH+]1ccc(NC)cc1
• Title of publication: Unusual Chemical Ratio, Z″ Values, and Polymorphism in Three NewN-Methyl Aminopyridine‒4-Nitrophenol Adducts
• Authors of publication: Draguta, Sergiu; Yakovenko, Andrey A.; Fonari, Marina S.; Timofeeva, Tatiana V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3423
• a: 19.836 ± 0.01 Å
• b: 7.193 ± 0.004 Å
• c: 12.924 ± 0.006 Å
• α: 90°
• β: 98.587 ± 0.008°
• γ: 90°
• Cell volume: 1823.3 ± 1.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No