Information card for entry 7125583

Structure parameters

• Formula: C48 H64 Mg N8 Na2
• Calculated formula: C48 H64 Mg N8 Na2
• SMILES: [Mg]12([c]3(cc4ccccc4n3C)[Na]3([N](C)(C)CC[N]3(C)C)[cH]3c1n(c1c3cccc1)C)[c]1(cc3ccccc3n1C)[Na]1([N](C)(C)CC[N]1(C)C)[cH]1c2n(c2c1cccc2)C
• Title of publication: Structurally-defined direct C-magnesiation and C-zincation of N-heterocyclic aromatic compounds using alkali-metal-mediated metallation.
• Authors of publication: Conway, Ben; Hevia, Eva; Kennedy, Alan R.; Mulvey, Robert E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 27
• Pages of publication: 2864 - 2866
• a: 15.83 ± 0.0003 Å
• b: 16.8625 ± 0.0003 Å
• c: 17.9095 ± 0.0004 Å
• α: 90°
• β: 91.237 ± 0.001°
• γ: 90°
• Cell volume: 4779.53 ± 0.16 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No