Information card for entry 7117896

Structure parameters

• Formula: C60 H76 Ce N4 O6
• Calculated formula: C60 H76 Ce N4 O6
• SMILES: [Ce]12345(O[N]3(c3c(c6cc(ccc6)c6c([N]4(O1)C(C)(C)C)cccc6)cccc3)C(C)(C)C)O[N]5(c1c(c3cc(ccc3)c3c(N(O2)C(C)(C)C)cccc3)cccc1)C(C)(C)C.O1CCCC1.O1CCCC1
• Title of publication: Bidentate nitroxide ligands stable toward oxidative redox cycling and their complexes with cerium and lanthanum.
• Authors of publication: Kim, Jee Eon; Carroll, Patrick J.; Schelter, Eric J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 81
• Pages of publication: 15047 - 15050
• a: 15.1376 ± 0.0007 Å
• b: 13.3253 ± 0.0007 Å
• c: 26.6562 ± 0.0012 Å
• α: 90°
• β: 99.733 ± 0.002°
• γ: 90°
• Cell volume: 5299.5 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No