Information card for entry 4317222

Structure parameters

• Formula: C36 H31 F6 N7 Ni O6 P0 S2
• Calculated formula: C36 H31 F6 N7 Ni O6 S2
• SMILES: [Ni]1234([n]5c(C(N6C=4N(C(c4[n]1cccc4)c1[n]3cccc1)C=C6)c1[n]2cccc1)cccc5)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.c1ccc(cc1)C
• Title of publication: First-Row Transition Metal Complexes of the Strongly Donating Pentadentate Ligand PY4Im
• Authors of publication: Jeremy M. Smith; Jeffrey R. Long
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11223 - 11230
• a: 10.07 ± 0.004 Å
• b: 13.831 ± 0.005 Å
• c: 15.174 ± 0.006 Å
• α: 86.225 ± 0.006°
• β: 83.804 ± 0.006°
• γ: 73.168 ± 0.005°
• Cell volume: 2009.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No