Information card for entry 1513616

Structure parameters

• Formula: C88 H180 K4 Mg4 N8
• Calculated formula: C88 H180 K4 Mg4 N8
• SMILES: [K]123[N]4([Mg]5[N]6([K]7([N]8([Mg]9[N]%10([K]%11([N]%12([Mg]%13[N]%14([K]%15([N]%16([Mg]([N]%171C(CCCC%17(C)C)(C)C)[CH2]3%15CCC)C(CCCC%16(C)C)(C)C)[CH2]%11%13CCC)C(CCCC%14(C)C)(C)C)C(CCCC%12(C)C)(C)C)[CH2]79CCC)C(CCCC%10(C)C)(C)C)C(CCCC8(C)C)(C)C)[CH2]25CCC)C(CCCC6(C)C)(C)C)C(CCCC4(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: 25.779 ± 0.003 Å
• b: 25.754 ± 0.003 Å
• c: 16.135 ± 0.002 Å
• α: 90°
• β: 94.132 ± 0.011°
• γ: 90°
• Cell volume: 10684 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1576
• Residual factor for significantly intense reflections: 0.1495
• Weighted residual factors for significantly intense reflections: 0.3941
• Weighted residual factors for all reflections included in the refinement: 0.4047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.718
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No