Information card for entry 7114369

Structure parameters

• Formula: C40 H90 Mg2 N4 Na2 O2
• Calculated formula: C40 H90 Mg2 N4 Na2 O2
• SMILES: C(CCCCCCC)[O]12[Mg]([O]3([Mg]1([N]1(C(C)C)C(C)C)[N]4(C(C)C)C(C)C)CCCCCCCC)([N](C(C)C)(C(C)C)[Na]21)[N](C(C)C)(C(C)C)[Na]34
• Title of publication: Alkoxide binding in inverse crown chemistry: rational synthesis of a series of composite alkali metal‒magnesium‒alkoxide‒diisopropylamides
• Authors of publication: Drewette, Katy J.; Henderson, Kenneth W.; Kennedy, Alan R.; Mulvey, Robert E.; O’Hara, Charles T.; Rowlings, René B.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 1176
• a: 10.726 ± 0.0004 Å
• b: 13.8181 ± 0.0004 Å
• c: 16.5769 ± 0.0005 Å
• α: 90°
• β: 98.68 ± 0.001°
• γ: 90°
• Cell volume: 2428.77 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No