Information card for entry 4065504

Structure parameters

• Formula: C12 H16 B F4 N3 Ni
• Calculated formula: C12 H16 B F4 N3 Ni
• SMILES: C1(N(C=CN1C)C)=[Ni]1234([cH]5[cH]1[cH]2[cH]3[cH]45)[N]#CC.[B](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: 6.8787 ± 0.0006 Å
• b: 10.141 ± 0.0008 Å
• c: 10.8037 ± 0.0009 Å
• α: 97.351 ± 0.002°
• β: 93.501 ± 0.002°
• γ: 93.098 ± 0.002°
• Cell volume: 744.59 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No