Information card for entry 7040936

Structure parameters

• Formula: C22 H28 Cl2 Fe
• Calculated formula: C22 H28 Cl2 Fe
• SMILES: [Fe]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C(=C)Cl)[c]1(C(=C)Cl)[c]5(C)[c]6([c]7(C)[c]81C)C
• Title of publication: 1,1'-Diacetyloctamethylferrocene: an overlooked and overdue synthon leading to the facile synthesis of an octamethylferrocenophane.
• Authors of publication: Roemer, Max; Skelton, Brian W.; Piggott, Matthew J.; Koutsantonis, George A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 47
• Pages of publication: 18817 - 18821
• a: 10.2779 ± 0.0002 Å
• b: 11.6313 ± 0.0002 Å
• c: 17.0381 ± 0.0003 Å
• α: 90°
• β: 105.777 ± 0.002°
• γ: 90°
• Cell volume: 1960.09 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No