Information card for entry 4085382

Structure parameters

• Formula: C42 H56 Li2 Mg N2 O4
• Calculated formula: C42 H56 Li2 Mg N2 O4
• SMILES: c12c(c(cc(c1[O]([Li]([O]1CCCC1)[n]1c3cccc1)[Mg]13[O](c3c2c(c(cc3C(C)(C)C)C)C)[Li]([O]2CCCC2)[n]2ccccc21)C(C)(C)C)C)C
• Title of publication: Structural Studies of (rac)-BIPHEN Organomagnesiates and Intermediates in the Halogen‒Metal Exchange of 2-Bromopyridine
• Authors of publication: Francos, Javier; Gros, Philippe C.; Kennedy, Alan R.; O’Hara, Charles T.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2550
• a: 16.4177 ± 0.0014 Å
• b: 12.3325 ± 0.0008 Å
• c: 20.0058 ± 0.0015 Å
• α: 90°
• β: 103.285 ± 0.008°
• γ: 90°
• Cell volume: 3942.2 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No