Information card for entry 7707138

Structure parameters

• Formula: C78 H66 Br6 N18 O3
• Calculated formula: C78 H66 Br6 N18 O3
• Title of publication: About the relevance of anion-π interactions in water.
• Authors of publication: Pitarch-Jarque, Javier; Zaragozá, Ramón J; Ballesteros, Rafael; Abarca, Belen; Garcia-España, Enrique; Verdejo, Begoña; Ballesteros-Garrido, Rafael
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 20
• Pages of publication: 6834 - 6839
• a: 12.3635 ± 0.0009 Å
• b: 23.3233 ± 0.0015 Å
• c: 13.8839 ± 0.0012 Å
• α: 90°
• β: 113.41 ± 0.01°
• γ: 90°
• Cell volume: 3674 ± 0.6 ų
• Cell temperature: 119.9 ± 0.3 K
• Ambient diffraction temperature: 119.9 ± 0.3 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: 0.0924
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No