Information card for entry 7037359

Structure parameters

• Formula: C144 H212 Mg2 N8 Na2 O14 Si2
• Calculated formula: C144 H212 Mg2 N8 Na2 O14 Si2
• SMILES: c1c[n]2c3ccccc3[n]1[Mg]1(N(c3c(cccc3C(C)C)C(C)C)[Si](N1c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1)[n]1c3c([n]([Mg]42N(c2c(C(C)C)cccc2C(C)C)[Si](c2ccccc2)(c2ccccc2)N4c2c(C(C)C)cccc2C(C)C)cc1)cccc3.C1CCCO1.C1CCC[O]1[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• Title of publication: Assessing the reactivity of sodium alkyl-magnesiates towards quinoxaline: single electron transfer (SET) vs. nucleophilic alkylation processes.
• Authors of publication: Livingstone, Zoe; Hernán-Gómez, Alberto; Baillie, Sharon E.; Armstrong, David R.; Carrella, Luca M.; Clegg, William; Harrington, Ross W.; Kennedy, Alan R.; Rentschler, Eva; Hevia, Eva
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 6175 - 6182
• a: 12.601 ± 0.007 Å
• b: 15.449 ± 0.008 Å
• c: 34.612 ± 0.019 Å
• α: 90°
• β: 92.851 ± 0.008°
• γ: 90°
• Cell volume: 6730 ± 6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.1908
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2634
• Weighted residual factors for all reflections included in the refinement: 0.3319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No