Information card for entry 1548759

Structure parameters

• Formula: C56 H78 Mg N4 O Zn
• Calculated formula: C56 H78 Mg N4 O Zn
• SMILES: [Zn]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[Mg]1([O]2CCCC2)[N](=C(C=C(N1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C
• Title of publication: A combined experimental and computational study on the reaction of fluoroarenes with Mg-Mg, Mg-Zn, Mg-Al and Al-Zn bonds.
• Authors of publication: Bakewell, Clare; Ward, Bryan J.; White, Andrew J. P.; Crimmin, Mark R.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2348 - 2356
• a: 12.3877 ± 0.0006 Å
• b: 22.4084 ± 0.001 Å
• c: 19.0461 ± 0.0007 Å
• α: 90°
• β: 90.149 ± 0.004°
• γ: 90°
• Cell volume: 5287 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No