Information card for entry 4065505

Structure parameters

• Formula: C31 H37 F6 N4 Ni P
• Calculated formula: C31 H37 F6 N4 Ni P
• SMILES: C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ni]1234([cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(C=CN1C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and Structural Characterization of Half-Sandwich Nickel Complexes Bearing Two Different N-Heterocyclic Carbene Ligands
• Authors of publication: Oertel, Anna Magdalena; Ritleng, Vincent; Burr, Loïc; Chetcuti, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 24
• Pages of publication: 6685
• a: 9.1782 ± 0.0002 Å
• b: 18.5195 ± 0.0006 Å
• c: 18.642 ± 0.0006 Å
• α: 90°
• β: 97.07 ± 0.002°
• γ: 90°
• Cell volume: 3144.59 ± 0.16 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: 0.0714
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No