Information card for entry 7054874

Structure parameters

• Formula: C71 H92 Ce K N6 O4
• Calculated formula: C64 H84 Ce K N6 O4
• SMILES: [Ce]1234(Oc5c(cc(cc5CN(C)C)C)C[N]2(C)C)([O]2[K]5([O]1c1c(cc(cc1C[N]5(C)C)C)C[N]4(C)C)[N](Cc1c2c(cc(c1)C)C[N]3(C)C)(C)C)Oc1c(cccc1c1ccccc1)c1ccccc1.c1(ccccc1)C
• 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: 12.1981 ± 0.0009 Å
• b: 13.1778 ± 0.001 Å
• c: 19.5063 ± 0.0013 Å
• α: 97.217 ± 0.004°
• β: 96.618 ± 0.004°
• γ: 98.276 ± 0.004°
• Cell volume: 3049.8 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No