Information card for entry 4087383

Structure parameters

• Formula: C21 H28 Co N2 P
• Calculated formula: C21 H28 Co N2 P
• SMILES: [Co]12([P](C(C)C)(C(C)C)Cc3[n]1c1c4[n]2c(C)ccc4ccc1cc3)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: 11.044 ± 0.003 Å
• b: 11.477 ± 0.003 Å
• c: 15.387 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1950.3 ± 0.9 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: 0.0293
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No