Information card for entry 7042362

Structure parameters

• Formula: C46 H72 N2 O2 Zn2
• Calculated formula: C46 H72 N2 O2 Zn2
• SMILES: [Zn]12([O](c3c(cc(cc3C(C)(C)C)C(C)(C)C)C[N]3(C)C4CCCCC4)[Zn]3([O]1c1c(cc(cc1)C(C)(C)C)C[N]2(C)[C@H](C)c1ccccc1)CC)CC
• Title of publication: DFT calculations as a ligand toolbox for the synthesis of active initiators for ROP of cyclic esters.
• Authors of publication: Jędrzkiewicz, D; Kantorska, D.; Wojtaszak, J.; Ejfler, J.; Szafert, S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 4929 - 4942
• a: 13.02 ± 0.003 Å
• b: 10.104 ± 0.002 Å
• c: 17.315 ± 0.003 Å
• α: 90°
• β: 103.54 ± 0.02°
• γ: 90°
• Cell volume: 2214.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No