Information card for entry 4087384

Structure parameters

• Formula: C40 H51 Co2 N4 P2
• Calculated formula: C40 H51 Co2 N4 P2
• SMILES: Cc1[n]2[Co]345[H][Co]65([n]5c(C)ccc7c5c5c(cc7)ccc(C[P]4(C(C)C)C(C)C)[n]65)[P](Cc4[n]3c3c2c(cc1)ccc3cc4)(C(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: 23.275 ± 0.002 Å
• b: 23.275 ± 0.002 Å
• c: 37.719 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17696 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No