Information card for entry 4087192

Structure parameters

• Formula: C33 H38 N4 Ni O2
• Calculated formula: C33 H38 N4 Ni O2
• SMILES: C1(N(C(=O)C(=C([O-])N1c1c(cc(cc1C)C)C)C)c1c(cc(cc1C)C)C)=[Ni]1234(=C5N(C=CN5C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Nickel(II) Complexes of Highly σ-Donating Cyclic (Alkyl)(Amino)- and Malonate-Carbenes: Syntheses and Catalytic Studies
• Authors of publication: Henrion, Mickaël; de P. Cardoso, Bernardo; César, Vincent; Chetcuti, Michael J.; Ritleng, Vincent
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 6
• Pages of publication: 1113
• a: 16.6645 ± 0.0011 Å
• b: 16.9683 ± 0.0011 Å
• c: 20.0404 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5666.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No