Information card for entry 7043768

Structure parameters

• Formula: C73 H103 N18 O8 Pr3
• Calculated formula: C73 H103 N18 O8 Pr3
• SMILES: [Pr]12345(n6[n]2c(C)cc6C)(n2[n]5c(C)cc2C)([O]2CCCC2)[O]2[Pr]5678(n9[n]5c(cc9C)C)[O]5(CCCC5)[Pr]59%10%11([O]7C7(n%12c(cc([n]5%12)C)C)C=CC2(n2[n]1c(C)cc2C)C=C7)([O]8C1(n2[n]9c(cc2C)C)C=CC(C=C1)([O]36)n1[n]4c(C)cc1C)([n]1[n]%10c(cc1C)C)n1[n]%11c(cc1C)C.O1CCCC1.O1CCCC1
• Title of publication: Pyrazolates advance cerium chemistry: a Ce(III)/Ce(IV) redox equilibrium with benzoquinone.
• Authors of publication: Werner, Daniel; Deacon, Glen B.; Junk, Peter C.; Anwander, Reiner
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• a: 16.189 ± 0.0003 Å
• b: 20.1148 ± 0.0004 Å
• c: 23.3716 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7610.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No