Information card for entry 4087634

Structure parameters

• Formula: C54 H73 Fe O3 S2 Y
• Calculated formula: C54 H73 Fe O3 S2 Y
• SMILES: [Y]123([S](Cc4c(O2)c(cc(c4)C(C)(C)C)C(C)(C)C)[c]24[Fe]56789%10%11([cH]2[cH]5[cH]6[cH]47)[c]2([S]1Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)[cH]8[cH]9[cH]%10[cH]%112)Oc1c(cccc1C(C)(C)C)C(C)(C)C
• Title of publication: Highly Active Yttrium Catalysts for the Ring-Opening Polymerization of ε-Caprolactone and δ-Valerolactone
• Authors of publication: Wang, Xinke; Brosmer, Jonathan L.; Thevenon, Arnaud; Diaconescu, Paula L.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 4700
• a: 10.523 ± 0.004 Å
• b: 26.078 ± 0.009 Å
• c: 20.629 ± 0.007 Å
• α: 90°
• β: 95.561 ± 0.004°
• γ: 90°
• Cell volume: 5634 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No