Information card for entry 7054877

Structure parameters

• Formula: C57 H84 Ce K N4 O4
• Calculated formula: C57 H84 Ce K N4 O4
• SMILES: [Ce]1234([O]5[K]6([O]1c1c(cc(cc1C[N]6(C)C)C)C[N]4(C)C)([O]2c1c(cccc1C(C)C)C(C)C)[N](Cc1c5c(cc(c1)C)C[N]3(C)C)(C)C)Oc1c(cccc1C(C)C)C(C)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: 26.329 ± 0.003 Å
• b: 14.3707 ± 0.0013 Å
• c: 33.138 ± 0.003 Å
• α: 90°
• β: 109.328 ± 0.005°
• γ: 90°
• Cell volume: 11832 ± 2 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.287
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No