Information card for entry 7707137

Structure parameters

• Formula: C90 H98 Br9 N27 O4
• Calculated formula: C90 H98 Br9 N27 O4
• 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: 20.7951 ± 0.0004 Å
• b: 30.5457 ± 0.0006 Å
• c: 14.9217 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9478.3 ± 0.3 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No