Information card for entry 1513619

Structure parameters

• Formula: C62 H106 Mg2 N6 Na4
• Calculated formula: C62 H106 Mg2 N6 Na4
• SMILES: [Mg]12[N]3([Na][N]4([Na][N]5([Mg]([N]6([Na][N]7([Na][N]81C(CCCC8(C)C)(C)C)C(=CCCC7(C)C)C)C(CCCC6(C)C)(C)C)c1ccc2c2c1cccc2)C(CCCC5(C)C)(C)C)C(CCC=C4C)(C)C)C(CCCC3(C)C)(C)C
• Title of publication: Pre-inverse-crowns: synthetic, structural and reactivity studies of alkali metal magnesiates primed for inverse crown formation
• Authors of publication: Martínez-Martínez, A. J.; Armstrong, D. R.; Conway, B.; Fleming, B. J.; Klett, J.; Kennedy, A. R.; Mulvey, R. E.; Robertson, S. D.; O'Hara, C. T.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 771
• a: 16.9437 ± 0.0006 Å
• b: 16.1245 ± 0.0005 Å
• c: 23.5059 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6422 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No