Information card for entry 4511215

Structure parameters

• Formula: C24 H23 N5 O9
• Calculated formula: C24 H23 N5 O9
• SMILES: O=N(=O)c1ccc(O)cc1.O=N(=O)c1ccc(O)cc1.O=N(=O)c1ccc([O-])cc1.[nH+]1c(NC)cccc1
• 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: 17.006 ± 0.004 Å
• b: 13.708 ± 0.003 Å
• c: 20.859 ± 0.004 Å
• α: 90°
• β: 99.412 ± 0.003°
• γ: 90°
• Cell volume: 4797.2 ± 1.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1267
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No