Information card for entry 4119188

Structure parameters

• Formula: C27 H28 Cl2 N8 O4 S
• Calculated formula: C27 H28 Cl2 N8 O4 S
• SMILES: Clc1nc2Oc3cccc(Oc4nc(Cl)nc(Oc5cccc(Oc(n1)n2)c5)n4)c3.[S-]C#N.[N+](CC)(CC)(CC)CC
• Title of publication: Anion-π Interactions: Generality, Binding Strength, and Structure
• Authors of publication: De-Xian Wang; Mei-Xiang Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 892 - 897
• a: 10.804 ± 0.003 Å
• b: 12.288 ± 0.003 Å
• c: 22.243 ± 0.005 Å
• α: 90°
• β: 90.85 ± 0.03°
• γ: 90°
• Cell volume: 2952.6 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No