Information card for entry 1514137

Structure parameters

• Formula: C27 H35 Cl3 Fe N2 O
• Calculated formula: C27 H35 Cl3 Fe N2 O
• SMILES: [Fe]1(Cl)([O](CC)CC)[n]2c(ccc2C(C)(C)C)=C(c2n1c(C(C)(C)C)cc2)c1c(Cl)cccc1Cl
• Title of publication: Iron-mediated intermolecular N-group transfer chemistry with olefinic substrates
• Authors of publication: Hennessy, Elisabeth T.; Liu, Richard Y.; Iovan, Diana A.; Duncan, Ryan A.; Betley, Theodore A.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 1526
• a: 15.98 ± 0.003 Å
• b: 14.393 ± 0.002 Å
• c: 24.368 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5604.6 ± 1.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No