Information card for entry 4336364

Structure parameters

• Formula: C54 H78 Ce2 N12 O6
• Calculated formula: C54 H78 Ce2 N12 O6
• SMILES: c1cccc2[n]1[Ce]1345([N]6([O]1[Ce]178([n]9ccccc69)([n]6ccccc6N(C(C)(C)C)O1)([N]([O]58)(c1[n]4cccc1)C(C)(C)C)[n]1ccccc1N(O7)C(C)(C)C)C(C)(C)C)([n]1ccccc1N(O3)C(C)(C)C)ON2C(C)(C)C
• Title of publication: Homoleptic Cerium(III) and Cerium(IV) Nitroxide Complexes: Significant Stabilization of the 4+ Oxidation State
• Authors of publication: Justin A. Bogart; Andrew J. Lewis; Scott A. Medling; Nicholas A. Piro; Patrick J. Carroll; Corwin H. Booth; Eric J. Schelter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11600 - 11607
• a: 13.057 ± 0.0008 Å
• b: 16.715 ± 0.001 Å
• c: 13.6361 ± 0.0008 Å
• α: 90°
• β: 101.858 ± 0.003°
• γ: 90°
• Cell volume: 2912.5 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No