Information card for entry 7713882

Structure parameters

• Formula: C39 H54 Mg N2 O
• Calculated formula: C39 H54 Mg N2 O
• SMILES: [Mg]1([O]2CCCC2)([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1
• Title of publication: Atom economic access to cationic magnesium complexes
• Authors of publication: Brouillet, Etienne Volcan; Brown, Scott; Kennedy, Alan; Rae, Annabel; Walton, Heather; Robertson, Stuart Duncan
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.7108 ± 0.0002 Å
• b: 19.4049 ± 0.0003 Å
• c: 17.7729 ± 0.0003 Å
• α: 90°
• β: 106.699 ± 0.002°
• γ: 90°
• Cell volume: 3538.17 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0658
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No