Information card for entry 7032522

Structure parameters

• Formula: C76 H120 O9 Se2 Zr
• Calculated formula: C60 H88 O5 Se2 Zr
• SMILES: c12c(C(C)(C)C)cc(cc2[Se]2[Zr]34(O1)([O]1CCCC1)(Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)[Se]4c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)Oc1c2cc(cc1C(C)(C)C)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: 26.458 ± 0.004 Å
• b: 10.2668 ± 0.0017 Å
• c: 30.39 ± 0.007 Å
• α: 90°
• β: 113.026 ± 0.002°
• γ: 90°
• Cell volume: 7597 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No