Information card for entry 7043770

Structure parameters

• Formula: C62 H79 Ce3 N20 O4
• Calculated formula: C62 H79 Ce3 N20 O4
• SMILES: [Ce]12345([n]6n1c(cc6C)C)[O]1[Ce]678([n]9[n]4c(cc9C)C)([n]4[nH]c(cc4C)C)([n]4n6c(C)cc4C)[O]2C2(n4[n]8c(cc4C)C)C=CC4(C=C2)[O]5[Ce]256([O]3C3(n8[n]5c(cc8C)C)C=CC1(n1[n]7c(cc1C)C)C=C3)([n]1n4c(cc1C)C)([n]1n2c(C)cc1C)[n]1n6c(cc1C)C
• 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: 11.1911 ± 0.001 Å
• b: 15.5304 ± 0.0014 Å
• c: 20.5161 ± 0.0018 Å
• α: 96.113 ± 0.001°
• β: 94.726 ± 0.001°
• γ: 106.015 ± 0.001°
• Cell volume: 3384.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.9 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No