Information card for entry 2013429

Structure parameters

• Formula: C36 H72 Mg2 N4 Na2 O
• Calculated formula: C36 H72 Mg2 N4 Na2 O
• SMILES: CC1(CCCC(C)(C)[N]12[Mg]([O]13[Mg]([N]4([Na]12)C(CCCC4(C)C)(C)C)[N]12C(CCCC1(C)C)(C)C)[N]1([Na]23)C(CCCC1(C)C)(C)C)C
• Title of publication: A new Na/Mg inverse crown ether
• Authors of publication: Kennedy, Alan R.; MacLellan, Jonathan G.; Mulvey, Robert E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: m302 - m303
• a: 11.7971 ± 0.0006 Å
• b: 11.5539 ± 0.0007 Å
• c: 15.313 ± 0.001 Å
• α: 90°
• β: 106.956 ± 0.002°
• γ: 90°
• Cell volume: 1996.5 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes