Information card for entry 7054878

Structure parameters

• Formula: C45 H74 Ce K N6 O4
• Calculated formula: C43 H72 Ce K N6 O4
• SMILES: c12c(cc(cc1C[N]1(C)C)C)C[N](C)(C)[Ce]34([N](Cc5c([O]36)c(cc(c5)C)C[N]3(C)C)(C)C)([O]25)(OC(C)(C)C)[N](C)(C)Cc2c([O]47)c(cc(c2)C)C[N](C)(C)[K]13567
• Title of publication: Structural variation in cerium aryloxide complexes templated by hemilabile K±-amine interactions
• Authors of publication: Kim, Jee Eon; Carroll, Patrick J.; Schelter, Eric J.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 8
• Pages of publication: 6076
• a: 49.697 ± 0.005 Å
• b: 49.697 ± 0.005 Å
• c: 10.6526 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22785 ± 4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1606
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No