Information card for entry 7708410

Structure parameters

• Formula: C76 H122 Cl7 Cu2 N10 O4 S6
• Calculated formula: C76 H122 Cl7 Cu2 N10 O4 S6
• 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: 12.4346 ± 0.0004 Å
• b: 13.9327 ± 0.0004 Å
• c: 15.5273 ± 0.0006 Å
• α: 66.345 ± 0.003°
• β: 81.345 ± 0.003°
• γ: 69.195 ± 0.003°
• Cell volume: 2303.27 ± 0.15 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No