Information card for entry 8105238

Structure parameters

• Formula: C19 H13 Cl N4 O6
• Calculated formula: C19 H13 Cl N4 O6
• SMILES: Clc1ccc(/N=C/c2cc[nH+]cc2)cc1.O=N(=O)c1cc(C(=O)[O-])cc(N(=O)=O)c1
• Title of publication: Crystal structure of (E)-4-((4-chlorophenylimino)methyl)pyridinium 3,5-dinitrobenzoate, C19H13ClN4O6
• Authors of publication: Akintayo, Damilola Caleb; Zamisa, Sizwe J.; Omondi, Bernard; Jonnalagadda, Sreekantha B.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 621 - 623
• a: 4.8032 ± 0.0001 Å
• b: 19.5545 ± 0.0005 Å
• c: 19.6915 ± 0.0006 Å
• α: 90°
• β: 90.64 ± 0.001°
• γ: 90°
• Cell volume: 1849.39 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No