Information card for entry 4087382

Structure parameters

• Formula: C33 H44 Co N2 P
• Calculated formula: C33 H44 Co N2 P
• SMILES: C12C(c3cccc4c3c1ccc4)=[N]([Co]1(C)[N]=2CC[P]1(C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)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: 17.6022 ± 0.0012 Å
• b: 15.0951 ± 0.0009 Å
• c: 11.7866 ± 0.0007 Å
• α: 90°
• β: 106.798 ± 0.005°
• γ: 90°
• Cell volume: 2998.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No