Information card for entry 4088643

Structure parameters

• Formula: C26 H40 Fe O7 P2
• Calculated formula: C26 H40 Fe O7 P2
• SMILES: [Fe]1234([P]56OCC(CO6)(CO5)CC)([P]56OCC(CO6)(CO5)CC)(c5occc5)[c]5([c]1([c]2([c]3([c]45C)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: 10.928 ± 0.003 Å
• b: 11.64 ± 0.003 Å
• c: 13.281 ± 0.004 Å
• α: 97.867 ± 0.005°
• β: 91.907 ± 0.005°
• γ: 113.01 ± 0.005°
• Cell volume: 1533.3 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1561
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2344
• Weighted residual factors for all reflections included in the refinement: 0.2132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No