Information card for entry 7713885

Structure parameters

• Formula: C37 H53 Mg N3 O
• Calculated formula: C37 H53 Mg N3 O
• SMILES: [Mg]1([O]2CCCC2)(n2cccc2)N(C(C)=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)c1c(C(C)C)cccc1C(C)C
• 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: 10.8131 ± 0.0001 Å
• b: 19.017 ± 0.0003 Å
• c: 17.3003 ± 0.0002 Å
• α: 90°
• β: 105.924 ± 0.001°
• γ: 90°
• Cell volume: 3420.99 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No