Information card for entry 2238331

Structure parameters

• Chemical name: 2-{(4-Chlorophenyl)[2-(dimethylazaniumyl)ethoxy]methyl}pyridinium bis(2,4,6-trinitrophenolate)
• Formula: C28 H25 Cl N8 O15
• Calculated formula: C28 H25 Cl N8 O15
• SMILES: Clc1ccc(C(OCC[NH+](C)C)c2[nH+]cccc2)cc1.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Carbinoxaminium dipicrate
• Authors of publication: Ramya, V.; Jasinski, Jerry P.; Shannon, James P.; Yathirajan, H. S.; Ravishankara, D. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1264 - o1265
• a: 8.1719 ± 0.0006 Å
• b: 8.5341 ± 0.0006 Å
• c: 23.5868 ± 0.0016 Å
• α: 83.771 ± 0.006°
• β: 85.484 ± 0.006°
• γ: 74.827 ± 0.006°
• Cell volume: 1576 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes