Information card for entry 7112495

Structure parameters

• Formula: C70 H91 F12 N7 Ni2 P2
• Calculated formula: C70 H91 F12 N7 Ni2 P2
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]1234([cH]5[cH]4[cH]3[cH]2[cH]15)[N]#CC.C(#N)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: From acetone metalation to the catalytic alpha-arylation of acyclic ketones with NHC-nickel(II) complexes
• Authors of publication: Mickael Henrion; Michael J. Chetcuti; Vincent Ritleng
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4624
• a: 36.2607 ± 0.0019 Å
• b: 16.653 ± 0.0009 Å
• c: 12.6625 ± 0.0007 Å
• α: 90°
• β: 97.198 ± 0.001°
• γ: 90°
• Cell volume: 7586 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No