Information card for entry 1518901

Structure parameters

• Formula: C76 H79 O4 P3 Zn2
• Calculated formula: C76 H79 O4 P3 Zn2
• SMILES: c12cc(cc(c1O[Zn]1([O]3c4c(cc(cc4C(C)(C)C)C)[P](c4ccccc4)(c4ccccc4)[Zn]43(Oc3c(cc(cc3C(C)(C)C)C)[P]4(c3ccccc3)c3ccccc3)[O]1Cc1ccccc1)[P]2(c1ccccc1)c1ccccc1)C(C)(C)C)C
• Title of publication: P,O-Phosphinophenolate zinc(ii) species: synthesis, structure and use in the ring-opening polymerization (ROP) of lactide, ε-caprolactone and trimethylene carbonate.
• Authors of publication: Fliedel, Christophe; Rosa, Vitor; Alves, Filipa M.; Martins, Ana M.; Avilés, Teresa; Dagorne, Samuel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 27
• Pages of publication: 12376 - 12387
• a: 13.6142 ± 0.0006 Å
• b: 19.6861 ± 0.0008 Å
• c: 27.5279 ± 0.0009 Å
• α: 90°
• β: 116.169 ± 0.002°
• γ: 90°
• Cell volume: 6621.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0872
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No