Information card for entry 4342411

Structure parameters

• Formula: C62 H82 N3 O6 P2 Y
• Calculated formula: C62 H82 N3 O6 P2 Y
• SMILES: [Y]1234(Oc5c(cc(cc5P(=[N]1CC[NH]2CC[N]3=P(c1cc(cc(c1O4)C(C)(C)C)OC)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)OC)C(C)(C)C)OCC.C1CCCCC1.O1CCCC1
• Title of publication: Scandium and Yttrium Phosphasalen Complexes as Initiators for Ring-Opening Polymerization of Cyclic Esters.
• Authors of publication: Bakewell, Clare; White, Andrew J. P.; Long, Nicholas J.; Williams, Charlotte K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 2204
• a: 10.9635 ± 0.0003 Å
• b: 18.345 ± 0.0005 Å
• c: 29.5411 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5941.5 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No