Information card for entry 7109771

Structure parameters

• Formula: C63 H81 Mg N6 Na O6
• Calculated formula: C63 H81 Mg N6 Na O6
• SMILES: [Na]12([O]3CCCC3)([O]3[Mg]45([N](=C3N(c3ccccc3)c3ccccc3)C(C)(C)C)([O]1C(N(c1ccccc1)c1ccccc1)=[N]4C(C)(C)C)[O]2C(N(c1ccccc1)c1ccccc1)=[N]5C(C)(C)C)([O]1CCCC1)[O]1CCCC1
• Title of publication: Developing catalytic applications of cooperative bimetallics: competitive hydroamination/trimerization reactions of isocyanates catalysed by sodium magnesiates
• Authors of publication: Alberto Hernan-Gomez; Tyne D. Bradley; Alan R. Kennedy; Zoe Livingstone; Stuart D. Robertson; Eva Hevia
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8659
• a: 20.8559 ± 0.0006 Å
• b: 20.8559 ± 0.0006 Å
• c: 11.8574 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4466.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No