Information card for entry 1557552

Structure parameters

• Formula: C134 H184 Mg4 N12 O12
• Calculated formula: C102 H120 Mg4 N12 O4
• SMILES: CC1=[N](c2c(cccc2C)C)[Mg]23(N(C(=C1)C)c1c(cccc1C)C)[O]1C=C4[O]([Mg]5([n]6c4cc(N(C)C)cc6)N(C(=CC(=[N]5c4c(cccc4C)C)C)C)c4c(C)cccc4C)[Mg]41([N](=C(C)C=C(C)N4c1c(cccc1C)C)c1c(cccc1C)C)[O]2C=C1[O]3[Mg]2([n]3c1cc(N(C)C)cc3)N(C(=CC(=[N]2c1c(cccc1C)C)C)C)c1c(cccc1C)C
• Title of publication: Sterically controlled reductive oligomerisations of CO by activated magnesium(i) compounds: deltate vs. ethenediolate formation
• Authors of publication: Yuvaraj, K.; Douair, Iskander; Jones, Dafydd D. L.; Maron, Laurent; Jones, Cameron
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 3516 - 3522
• a: 15.48 ± 0.003 Å
• b: 15.114 ± 0.003 Å
• c: 27.505 ± 0.006 Å
• α: 90°
• β: 103.08 ± 0.03°
• γ: 90°
• Cell volume: 6268 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2102
• Residual factor for significantly intense reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.2942
• Weighted residual factors for all reflections included in the refinement: 0.3675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No