Information card for entry 4032911

Structure parameters

• Formula: C26 H22 Fe O6
• Calculated formula: C26 H22 Fe O6
• SMILES: [Fe]1234([C]5(=O)[C]1(=[C]12CCCC[C]31=[C]45c1ccc(OC)cc1)c1ccc(OC)cc1)(C#[O])(C#[O])C#[O]
• Title of publication: Use of (Cyclopentadienone)iron Tricarbonyl Complexes for C-N Bond Formation Reactions between Amines and Alcohols.
• Authors of publication: Brown, Thomas J.; Cumbes, Madeleine; Diorazio, Louis J.; Clarkson, Guy J.; Wills, Martin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10489 - 10503
• a: 11.3053 ± 0.0002 Å
• b: 13.6069 ± 0.0003 Å
• c: 16.3832 ± 0.0004 Å
• α: 105.526 ± 0.002°
• β: 92.8266 ± 0.0019°
• γ: 109.973 ± 0.002°
• Cell volume: 2254.48 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0381
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No