Information card for entry 7708408

Structure parameters

• Formula: C41 H66 B Cl2 Cu2 F4 N6 O3 S3
• Calculated formula: C41 H66 B Cl2 Cu2 F4 N6 O3 S3
• Title of publication: An Asymmetric Cryptand for the Site-Specific Coordination of 3d Metals in Multiple Oxidation States
• Authors of publication: Jökel, Julia; Nyßen, Frauke; Siegmund, Daniel; Apfel, Ulf-Peter
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 18.53744 ± 0.00019 Å
• b: 17.36252 ± 0.00016 Å
• c: 30.7787 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9906.33 ± 0.19 ų
• Cell temperature: 99.95 ± 0.1 K
• Ambient diffraction temperature: 99.95 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No