Information card for entry 1550545

Structure parameters

• Formula: C60 H70 Mg2 N4
• Calculated formula: C60 H70 Mg2 N4
• SMILES: [Mg]12(N(c3c(C)cc(C)cc3C)C(=CC(=[N]1c1c(C)cc(C)cc1C)C)C)[CH]1(c3ccccc3)[CH]2(c2ccccc2)[Mg]12N(c1c(C)cc(C)cc1C)C(=CC(=[N]2c1c(C)cc(C)cc1C)C)C
• Title of publication: Acyclic 1,2-Dimagnesioethanes/-ethene Derived from Magnesium(I) Compounds: Multipurpose Reagents for Organometallic Synthesis
• Authors of publication: Jones, Cameron; Dange, Deepak; Gair, Andrew; Jones, Dafydd; Juckel, Martin; Aldridge, Simon
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 15.3389 ± 0.0006 Å
• b: 14.0741 ± 0.0005 Å
• c: 23.7894 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5135.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No