Information card for entry 7042361

Structure parameters

• Formula: C36 H58 N2 O6 Zn2
• Calculated formula: C36 H58 N2 O6 Zn2
• SMILES: c12c(cc(cc1)C(C)(C)C)C[N](C)(CC1OCCO1)[Zn]1([O]2[Zn]2(CC)[N](Cc3c(ccc(c3)C(C)(C)C)[O]12)(C)CC1OCCO1)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: 10.612 ± 0.007 Å
• b: 14.967 ± 0.008 Å
• c: 12.324 ± 0.008 Å
• α: 90°
• β: 112.89 ± 0.04°
• γ: 90°
• Cell volume: 1803 ± 2 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 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: 0.0823
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No