Information card for entry 2208703

Structure parameters

• Chemical name: Octabutanol(dodecaoxidododecaphenyl[18.4.0]dodecasiloxane)tetracopper(II) tetrasodium(I)
• Formula: C104 H140 Cu4 Na4 O32 Si12
• Calculated formula: C104 H140 Cu4 Na4 O32 Si12
• SMILES: [O]12[Cu]34[O]5[Na]([O]3[Si]3(O[Si]6([O]4[Cu]42[O]2[Na]([O]4[Si]4(O[Si]1(c1ccccc1)O[Si]5(c1ccccc1)O[Si]1(c5ccccc5)[O]5[Cu]78[O]9[Cu]%10%11[O]7[Si](c7ccccc7)(O1)O[Si]([O]%10[Na]([O]%11[Si](c1ccccc1)(O[Si]2(c1ccccc1)O6)O[Si]9(c1ccccc1)O[Si]([O]8[Na]5([OH]CCCC)[OH]CCCC)(c1ccccc1)O4)([OH]CCCC)[OH]CCCC)(c1ccccc1)O3)c1ccccc1)([OH]CCCC)[OH]CCCC)c1ccccc1)c1ccccc1)([OH]CCCC)[OH]CCCC
• Title of publication: Octabutanol(dodecaoxidododecaphenyl[18.4.0]dodecasiloxane)tetracopper(II)tetrasodium(I)
• Authors of publication: Bauch, Christian; Zherlitsyna, Larissa; Auner, Norbert; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m705 - m707
• a: 31.3142 ± 0.0014 Å
• b: 31.3142 ± 0.0014 Å
• c: 12.6792 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12433 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes