Information card for entry 4065955

Structure parameters

• Formula: C37 H54 F6 N4 Ni O2 P
• Calculated formula: C37 H54 F6 N4 Ni O2 P
• SMILES: C12N3[C@]4(C([C@H](CC4)N1Cc1cccc[n]1[Ni]1=2([CH]2=[CH]1CCC=CCC2)[n]1c(C3)cccc1)(C)C)C.[P](F)(F)(F)(F)(F)[F-].C1CCCO1.C1CCCO1
• 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: 18.6743 ± 0.001 Å
• b: 11.3718 ± 0.0007 Å
• c: 19.8153 ± 0.0008 Å
• α: 90°
• β: 114.746 ± 0.003°
• γ: 90°
• Cell volume: 3821.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1831
• Residual factor for significantly intense reflections: 0.1083
• Weighted residual factors for significantly intense reflections: 0.2315
• Weighted residual factors for all reflections included in the refinement: 0.2781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No