Information card for entry 4087380

Structure parameters

• Formula: C47 H45 Fe N2 O2 P
• Calculated formula: C47 H45 Fe N2 O2 P
• SMILES: C12C(c3cccc4cccc1c34)=[N]1CC[P](c3ccccc3)(c3ccccc3)[Fe]1(C#[O])(C#[O])[N]=2c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C
• Title of publication: Evaluation of Cobalt Complexes Bearing Tridentate Pincer Ligands for Catalytic C‒H Borylation
• Authors of publication: Schaefer, Brian A.; Margulieux, Grant W.; Small, Brooke L.; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1307
• a: 12.2305 ± 0.0009 Å
• b: 18.8136 ± 0.0015 Å
• c: 17.2067 ± 0.0013 Å
• α: 90°
• β: 101.66 ± 0.001°
• γ: 90°
• Cell volume: 3877.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No