Information card for entry 7040937

Structure parameters

• Formula: C24 H28 Cl2 Fe O2
• Calculated formula: C24 H28 Cl2 Fe O2
• SMILES: [Fe]12345678([c]9(/C(=C/C=O)Cl)[c]1(C)[c]2([c]3(C)[c]49C)C)[c]1(/C(=C/C=O)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: 27.0594 ± 0.0008 Å
• b: 7.3493 ± 0.0002 Å
• c: 10.7309 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2134.03 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No