Information card for entry 7113141

Structure parameters

• Formula: C108 H160 Mg6 N12 Na12 O16 Si2
• Calculated formula: C108 H160 Mg6 N12 Na12 O16 Si2
• SMILES: [Mg]12(C[Si](C)(C)C)c3ccc[o]43[Na]3([N](C)(C)CC[N]3(C)C)[o]356[Na]7[o]89%10[Na]%11([N](C)(C)CC[N]%11(C)C)[o]%11%12[Na]469%13[o]467[Na]7([N](C)(C)CC[N]7(C)C)[o]7%13cccc7[Mg]7(c3ccc25)c6ccc4[Mg](c%11ccc%12)(c8ccc1%10)c1[o](ccc1)[Na][o]1cccc1[Mg]12c3ccc4[Mg]5(c6[o](ccc6)[Na][o]6cccc76)c6ccc[o]76[Na]6([N](C)(C)CC[N]6(C)C)[o]689[Na]%10[o]34%11[Na]3([N](C)(C)CC[N]3(C)C)[o]3(cccc23)[Na]276%11[o]34[Na]6([N](C)(C)CC[N]6(C)C)[o]62%10c(ccc16)[Mg](C[Si](C)(C)C)(c3ccc4)c8ccc59
• Title of publication: Structural complexity of the magnesiation of furan: an octadecanuclear product with a subporphyrin-like Mg3(2,5-fur-di-yl)3 substructure.
• Authors of publication: Blair, Victoria L.; Kennedy, Alan R.; Klett, Jan; Mulvey, Robert E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 42
• Pages of publication: 5426 - 5428
• a: 15.5127 ± 0.0006 Å
• b: 16.7993 ± 0.0007 Å
• c: 17.7608 ± 0.0008 Å
• α: 61.93 ± 0.005°
• β: 73.749 ± 0.004°
• γ: 63.757 ± 0.004°
• Cell volume: 3648 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No