Information card for entry 4348885

Structure parameters

• Formula: C44 H60 Ce N4 O6
• Calculated formula: C44 H60 Ce N4 O6
• SMILES: [Ce]1234567([O](Cc8c([N]5(O1)C(C)(C)C)cccc8)Cc1c([N]6(O2)C(C)(C)C)cccc1)[O](Cc1c([N]7(O3)C(C)(C)C)cccc1)Cc1c(N(O4)C(C)(C)C)cccc1
• Title of publication: Density Functional Theory as a Predictive Tool for Cerium Redox Properties in Nonaqueous Solvents.
• Authors of publication: Levin, Jessica R.; Dorfner, Walter L.; Dai, Alan X.; Carroll, Patrick J.; Schelter, Eric J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 24
• Pages of publication: 12651 - 12659
• a: 12.229 ± 0.0005 Å
• b: 13.6519 ± 0.0005 Å
• c: 25.4521 ± 0.001 Å
• α: 83.478 ± 0.002°
• β: 84.513 ± 0.002°
• γ: 76.166 ± 0.002°
• Cell volume: 4088.9 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0358
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0755
• 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