Information card for entry 2212054

Structure parameters

• Chemical name: tetrabutylammonium chloroheptaisobutyldodeca-μ-oxo-heptasiliconferrate
• Formula: C44 H99 Cl Fe N O12 Si7
• Calculated formula: C44 H99 Cl Fe N O12 Si7
• SMILES: [Fe]12(Cl)O[Si]3(O[Si]4(O[Si]5(O[Si](O[Si](O1)(O[Si](O5)(O3)CC(C)C)CC(C)C)(O[Si](O2)(O4)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Tetrabutylammonium isobutyl silsesquioxane monochloroferrate(III)
• Authors of publication: Hay, Michael T.; Geib, Steven J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m445 - m446
• a: 23.6451 ± 0.0011 Å
• b: 32.1149 ± 0.0015 Å
• c: 18.3528 ± 0.0009 Å
• α: 90°
• β: 116.586 ± 0.001°
• γ: 90°
• Cell volume: 12462.8 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.288
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes