Information card for entry 7032521

Structure parameters

• Formula: C63 H88 O4 Se2 Ti
• Calculated formula: C63 H88 O4 Se2 Ti
• SMILES: [Se]12[Ti]34([Se](c5c(O4)c(cc(c5)C(C)(C)C)C(C)(C)C)c4cc(cc(c4O3)C(C)(C)C)C(C)(C)C)(Oc3c2cc(cc3C(C)(C)C)C(C)(C)C)Oc2c1cc(cc2C(C)(C)C)C(C)(C)C.c1c(cccc1)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: 13.523 ± 0.003 Å
• b: 14.612 ± 0.003 Å
• c: 15.959 ± 0.003 Å
• α: 92.097 ± 0.002°
• β: 94.557 ± 0.002°
• γ: 101.358 ± 0.002°
• Cell volume: 3077.5 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No