Information card for entry 7032518

Structure parameters

• Formula: C66 H88 Ce N2 O4 Se2
• Calculated formula: C66 H88 Ce N2 O4 Se2
• SMILES: c12c(cc(cc1C(C)(C)C)C(C)(C)C)[Se]1c3c(O[Ce]4561([n]1c(cccc1)c1[n]4cccc1)(O2)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)[Se]6c1c(O5)c(cc(c1)C(C)(C)C)C(C)(C)C)c(cc(c3)C(C)(C)C)C(C)(C)C
• Title of publication: Stabilization of M(IV) = Ti, Zr, Hf, Ce, and Th using a selenium bis(phenolate) ligand.
• Authors of publication: Behrle, Andrew C.; Levin, Jessica R.; Kim, Jee Eon; Drewett, Jonathan M.; Barnes, Charles L.; Schelter, Eric J.; Walensky, Justin R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2693 - 2702
• a: 22.832 ± 0.0016 Å
• b: 10.6765 ± 0.0007 Å
• c: 26.086 ± 0.0018 Å
• α: 90°
• β: 102.255 ± 0.001°
• γ: 90°
• Cell volume: 6214 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0434
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No