Information card for entry 4088642

Structure parameters

• Formula: C22 H30 Fe O
• Calculated formula: C22 H30 Fe O
• SMILES: [Fe]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)/C=C/C=O)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
• Title of publication: Combined Furan C‒H Activation and Furyl Ring-Opening by an Iron(II) Complex
• Authors of publication: Taylor, Kathleen H.; Kalman, Steven E.; Gunnoe, T. Brent; Sabat, Michal
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1978
• a: 8.8972 ± 0.0005 Å
• b: 30.4518 ± 0.0016 Å
• c: 14.7845 ± 0.0008 Å
• α: 90°
• β: 103.001 ± 0.001°
• γ: 90°
• Cell volume: 3903 ± 0.4 ų
• Cell temperature: 206 ± 2 K
• Ambient diffraction temperature: 206 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No