Information card for entry 4069798

Structure parameters

• Formula: C24 H21 Cl F6 N5 Ni P
• Calculated formula: C24 H21 Cl F6 N5 Ni P
• SMILES: [Ni]12(C(CN3C=1N(C=C3)c1ccccc1)=C(Cl)CN1C=2N(C=C1)c1ccccc1)[N]#CC.F[P](F)(F)([F-])(F)F
• Title of publication: New Pincer CC′C Complexes of Nickel(II) via Chloronickelation of Alkyne-Bearing N-Heterocyclic Carbenes
• Authors of publication: Liu, Ailing; Zhang, Xiaoming; Chen, Wanzhi
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 16
• Pages of publication: 4868
• a: 9.863 ± 0.001 Å
• b: 27.014 ± 0.002 Å
• c: 10.0695 ± 0.0011 Å
• α: 90°
• β: 105.771 ± 0.002°
• γ: 90°
• Cell volume: 2581.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.1139
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No