Information card for entry 4087385

Structure parameters

• Formula: C36 H33 Fe O2 P3
• Calculated formula: C36 H33 Fe O2 P3
• SMILES: [Fe]12([P](c3ccccc3)(c3ccccc3)CC[P]2(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])C#[O]
• 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: 7.5748 ± 0.0005 Å
• b: 19.29 ± 0.0012 Å
• c: 21.3706 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3122.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No