Information card for entry 7054873

Structure parameters

• Formula: C63 H86 Ce K N6 O4
• Calculated formula: C63 H86 Ce K N6 O4
• SMILES: [Ce]12345([O]6[K]78([O]1c1c(cc(cc1C[N]7(C)C)C)C[N]4(C)C)([O]2c1c(cc(cc1C[N]8(C)C)C)C[N]5(C)C)[N](Cc1c6c(cc(c1)C)C[N]3(C)C)(C)C)Oc1cc2ccccc2cc1.c1(ccccc1)C.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: 14.4458 ± 0.0009 Å
• b: 14.7681 ± 0.0009 Å
• c: 15.4079 ± 0.001 Å
• α: 92.43 ± 0.003°
• β: 91.434 ± 0.003°
• γ: 110.149 ± 0.003°
• Cell volume: 3080.4 ± 0.3 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: 0.0239
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No