Information card for entry 7044040

Structure parameters

• Formula: C42 H70 Mg2 N2 O6
• Calculated formula: C42 H70 Mg2 N2 O6
• SMILES: c1(c(cc(cc1C(C)(C)C)C)C(C)(C)C)O[Mg]12[O]3CCCC(N(C)C)=[O][Mg]3(Oc3c(cc(cc3C(C)(C)C)C)C(C)(C)C)[O]1CCCC(N(C)C)=[O]2
• Title of publication: Mono-BHT heteroleptic magnesium complexes: synthesis, molecular structure and catalytic behavior in the ring-opening polymerization of cyclic esters
• Authors of publication: Nifant'ev, Ilya E.; Shlyahtin, Andrei V.; Bagrov, Vladimir V.; Minyaev, Mikhail M.; Churakov, Andrei; Karchevsky, Stanislav G.; Birin, Kirill P.; Ivchenko, Pavel V.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.455 ± 0.0005 Å
• b: 11.6723 ± 0.0006 Å
• c: 17.9485 ± 0.0009 Å
• α: 90°
• β: 93.736 ± 0.0007°
• γ: 90°
• Cell volume: 2185.67 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No