Information card for entry 4334515

Structure parameters

• Formula: C52 H60 Ce N8
• Calculated formula: C52 H60 Ce N8
• SMILES: c12cc(c(cc1N1C(=CC(=[N]3c4cc(c(cc4N4C(=CC(=[N]2[Ce]256134N1c3cc(c(cc3N2C(=CC(=[N]5c2cc(c(cc2[N]6=C(C=C1C)C)C)C)C)C)C)C)C)C)C)C)C)C)C)C
• Title of publication: Single Crystal to Single Crystal Transformation and Hydrogen-Atom Transfer upon Oxidation of a Cerium Coordination Compound
• Authors of publication: Ursula J. Williams; Brian D. Mahoney; Andrew J. Lewis; Patrick T. DeGregorio; Patrick J. Carroll; Eric J. Schelter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4142 - 4144
• a: 18.62 ± 0.003 Å
• b: 18.51 ± 0.003 Å
• c: 16.014 ± 0.002 Å
• α: 90°
• β: 98.146 ± 0.007°
• γ: 90°
• Cell volume: 5463.6 ± 1.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No