Information card for entry 4085492

Structure parameters

• Formula: C98 H128 Mg2 N8 O2
• Calculated formula: C98 H128 Mg2 N8 O2
• SMILES: [Mg]12([O]=C(NC34CC5CC(C3)CC(C4)C5)C3c4c(CN([Mg]5([O]=C(NC67CC8CC(C6)CC(C7)C8)C6c7c(CN2C=6)cccc7)N(C(=CC(=[N]5c2c(C(C)C)cccc2C(C)C)C)C)c2c(C(C)C)cccc2C(C)C)C=3)cccc4)N(C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: Kinetically Directed Reactivity of Magnesium Dihydropyridides with Organoisocyanates
• Authors of publication: Hill, Michael S.; MacDougall, Dugald J.; Kociok-Köhn, Gabriele; Mahon, Mary F.; Weetman, Catherine
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2590
• a: 12.3522 ± 0.0001 Å
• b: 29.625 ± 0.0003 Å
• c: 23.9944 ± 0.0002 Å
• α: 90°
• β: 96.104 ± 0.001°
• γ: 90°
• Cell volume: 8730.58 ± 0.14 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: 0.0976
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No