Information card for entry 7054875

Structure parameters

• Formula: C64 H96 Ce K N6 O4
• Calculated formula: C53 H84 Ce K N6 O4
• SMILES: c12c(cc(cc1CN(C)C)C)C[N](C)(C)[Ce]13([N](Cc4c([O]15)c(cc(c4)C)C[N]1(C)C)(C)C)(O2)(Oc2c(C(C)(C)C)cc(cc2)C(C)(C)C)[N](C)(C)Cc2c([O]34)c(cc(c2)C)C[N](C)(C)[K]145
• 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: 11.3184 ± 0.0008 Å
• b: 13.5855 ± 0.0011 Å
• c: 23.2211 ± 0.0017 Å
• α: 85.902 ± 0.004°
• β: 76.841 ± 0.004°
• γ: 77.042 ± 0.004°
• Cell volume: 3387.5 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.777
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No