Information card for entry 4074100

Structure parameters

• Formula: C22 H26 Fe O8
• Calculated formula: C22 H26 Fe O8
• SMILES: [Fe]12345678([c]9([cH]4[c]3([c]2([c]19C(=O)OCC)C(=O)OCC)C(=O)OCC)C(=O)OCC)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 7.1414 ± 0.0002 Å
• b: 10.5225 ± 0.0003 Å
• c: 15.7618 ± 0.0004 Å
• α: 83.2794 ± 0.0016°
• β: 85.3185 ± 0.0018°
• γ: 71.1689 ± 0.0014°
• Cell volume: 1112.11 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No