Information card for entry 1548762

Structure parameters

• Formula: C54 H75 Al N4 Zn
• Calculated formula: C54 H75 Al N4 Zn
• SMILES: [Al]1([Zn]2N(C(=CC(=[N]2c2c(cc(cc2C)C)C)C)C)c2c(cc(cc2C)C)C)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)CC
• 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: 13.75991 ± 0.00019 Å
• b: 13.8927 ± 0.0002 Å
• c: 26.733 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5110.34 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No