Information card for entry 7040935

Structure parameters

• Formula: C22 H30 Fe O2
• Calculated formula: C22 H30 Fe O2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]16782345[c]2([c]1([c]6([c]7([c]82C)C)C)C)C(=O)C)C)C)C)C(=O)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: 13.813 ± 0.0002 Å
• b: 9.9015 ± 0.0002 Å
• c: 13.7349 ± 0.0003 Å
• α: 90°
• β: 95.262 ± 0.001°
• γ: 90°
• Cell volume: 1870.6 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No