Information card for entry 1514310

Structure parameters

• Formula: C37 H49 Co N P2
• Calculated formula: C37 H49 Co N P2
• SMILES: C1c2cccc3C[P](C(C)C)(C(C)C)[Co](C#Cc4ccc(cc4)C)(C#Cc4ccc(cc4)C)([n]23)[P]1(C(C)C)C(C)C
• Title of publication: Oxidative addition and C‒H activation chemistry with a PNP pincer-ligated cobalt complex
• Authors of publication: Semproni, Scott P.; Hojilla Atienza, Crisita Carmen; Chirik, Paul J.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1956
• a: 10.4893 ± 0.0002 Å
• b: 11.4272 ± 0.0002 Å
• c: 16.7767 ± 0.0003 Å
• α: 75.494 ± 0.001°
• β: 74.128 ± 0.001°
• γ: 64.032 ± 0.001°
• Cell volume: 1718.98 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No