Information card for entry 4081772

Structure parameters

• Formula: C75 H63 Cl3 N2 Ni O2
• Calculated formula: C75 H63 Cl3 N2 Ni O2
• SMILES: [Ni]1234(Cl)(=C5N(C=CN5c5c(cc(OC)cc5C(c5ccccc5)c5ccccc5)C(c5ccccc5)c5ccccc5)c5c(cc(OC)cc5C(c5ccccc5)c5ccccc5)C(c5ccccc5)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45.ClCCl
• Title of publication: Enhanced Activity of [Ni(NHC)CpCl] Complexes in Arylamination Catalysis
• Authors of publication: Martin, Anthony R.; Makida, Yusuke; Meiries, Sébastien; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6265
• a: 13.931 ± 0.003 Å
• b: 15.099 ± 0.003 Å
• c: 15.8685 ± 0.0018 Å
• α: 67.474 ± 0.008°
• β: 71.963 ± 0.009°
• γ: 86.713 ± 0.01°
• Cell volume: 2924.5 ± 1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No