Information card for entry 4512111

Structure parameters

• Formula: C20 H19 Cl3 N4 O13
• Calculated formula: C20 H19 Cl3 N4 O13
• SMILES: c1[nH+]cccc1c1cc(cc(n1)c1ccc[nH+]c1)c1cc[nH+]cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Experimental and Computational Study of Counterintuitive ClO4–···ClO4–Interactions and the Interplay between π±-π and Anion···π+Interactions
• Authors of publication: Manna, Prankrishna; Seth, Saikat Kumar; Mitra, Monojit; Choudhury, Somnath Ray; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5812
• a: 8.3263 ± 0.0008 Å
• b: 12.0421 ± 0.0011 Å
• c: 24.7248 ± 0.0019 Å
• α: 90°
• β: 100.397 ± 0.003°
• γ: 90°
• Cell volume: 2438.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No