Information card for entry 4074099

Structure parameters

• Formula: C19 H22 Fe O6
• Calculated formula: C19 H22 Fe O6
• SMILES: [Fe]12345678([c]9([c]1([c]2([cH]3[cH]49)C(=O)OCC)C(=O)OCC)C(=O)OCC)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Preparation of Di-, Tri-, and Tetra-Substituted Functionalized Ferrocenes via Magnesium Organometallics
• Authors of publication: Stoll, Armin H.; Mayer, P.; Knochel, Paul
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 27
• Pages of publication: 6694
• a: 12.4424 ± 0.0004 Å
• b: 14.1444 ± 0.0006 Å
• c: 10.6957 ± 0.0004 Å
• α: 90°
• β: 97.142 ± 0.002°
• γ: 90°
• Cell volume: 1867.73 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No