Information card for entry 7109770

Structure parameters

• Formula: C44 H46 Mg N3 Na O2
• Calculated formula: C44.004 H46 Mg N3 Na O2.001
• SMILES: N(c1ccccc1)(c1ccccc1)[Mg](N(c1ccccc1)c1ccccc1)([O]1CCCC1)N(c1ccccc1)c1ccccc1.[Na+].O1CCCC1
• 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: 9.4286 ± 0.0003 Å
• b: 39.1553 ± 0.0019 Å
• c: 10.2035 ± 0.0003 Å
• α: 90°
• β: 97.029 ± 0.003°
• γ: 90°
• Cell volume: 3738.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0784
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No