Information card for entry 4087386

Structure parameters

• Formula: C44 H105 B2 Co2 N2 P4
• Calculated formula: C44 H105 B2 Co2 N2 P4
• SMILES: C1C[NH]2CC[P](C(C)C)(C(C)C)[Co]2([P]1(C(C)C)C(C)C)[Co]12[NH](CC[P]1(C(C)C)C(C)C)CC[P]2(C(C)C)C(C)C.C(C)[B](CC)(CC)[H][B](CC)(CC)CC
• 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: 14.5055 ± 0.0004 Å
• b: 33.6528 ± 0.0009 Å
• c: 10.8926 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5317.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1162
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No