Information card for entry 7044041

Structure parameters

• Formula: C58 H88 Mg2 O6
• Calculated formula: C58 H88 Mg2 O6
• SMILES: c1(c(cc(cc1C(C)(C)C)C)C(C)(C)C)O[Mg]1([O](c2ccc(cc2)C(C)(C)C)[Mg](Oc2c(cc(cc2C(C)(C)C)C)C(C)(C)C)([O]1c1ccc(cc1)C(C)(C)C)[O]1CCCC1)[O]1CCCC1
• 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: 11.3771 ± 0.0006 Å
• b: 11.1182 ± 0.0005 Å
• c: 23.0252 ± 0.0011 Å
• α: 90°
• β: 101.382 ± 0.001°
• γ: 90°
• Cell volume: 2855.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No