Information card for entry 7114832

Structure parameters

• Formula: C72 H104 Fe4 Si4
• Calculated formula: C72 H104 Fe4 Si4
• SMILES: C[Si]1(C)C23[Fe]456789%10([CH]2=[CH]6C([CH]7=[CH]34)(C)C)C2([CH]5=[CH]%10C([CH]9=[CH]82)(C)C)[Si](C)(C)[C]23[Fe]456789%10([CH]2=[CH]4C([CH]5=[CH]36)(C)C)[C]2([Si](C)(C)[C]34[Fe]56%11%12%13%14%15([CH]3=[CH]5C([CH]6=[CH]4%11)(C)C)[C]3([Si](C)(C)[C]45[Fe]6%11%16%17%18%19%20([CH]4=[CH]6C([CH]%11=[CH]5%16)(C)C)[C]41[CH]%17=[CH]%18C([CH]%19=[CH]%204)(C)C)[CH]%12=[CH]%13C([CH]%14=[CH]%153)(C)C)[CH]7=[CH]8C([CH]9=[CH]%102)(C)C
• Title of publication: Silicon-bridged bis(cyclohexadienyl) iron complexes: the first structurally characterised [14]ferrocenophaneElectronic supplementary information (ESI) available: experimental details and NMR spectroscopic data. See http://www.rsc.org/suppdata/cc/b1/b107874g/
• Authors of publication: Hascall, Tony; Drewitt, Mark J.; O′Hare, Dermot
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 24
• Pages of publication: 2600
• a: 19.243 ± 0.001 Å
• b: 19.243 ± 0.001 Å
• c: 9.649 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3573 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No