Information card for entry 4065956

Structure parameters

• Formula: C21 H26 Cl F6 N4 Ni P
• Calculated formula: C21 H26 Cl F6 N4 Ni P
• SMILES: c1cccc2CN3C4=[Ni](Cl)([n]12)[n]1c(CN4[C@H]2CC[C@@]3(C2(C)C)C)cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Metal Complexes of Chiral NHCs Containing a Fused Six- and Seven-Membered Central Ring
• Authors of publication: Newman, Paul D.; Cavell, Kingsley J.; Kariuki, Benson M.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 2724
• a: 8.067 ± 0.0004 Å
• b: 14.0748 ± 0.0007 Å
• c: 20.5513 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2333.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No