Information card for entry 4317223

Structure parameters

• Formula: C37 H39 Cu F6 N7 O8 S2
• Calculated formula: C37 H39 Cu F6 N7 O8 S2
• SMILES: [Cu]1234([n]5c(C(N6C=4N(C(c4[n]2cccc4)c2[n]3cccc2)C=C6)c2[n]1cccc2)cccc5)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C1OCCC1.O1CCCC1
• 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: 10.2354 ± 0.0007 Å
• b: 13.5782 ± 0.0009 Å
• c: 15.1138 ± 0.0011 Å
• α: 83.015 ± 0.003°
• β: 85.485 ± 0.003°
• γ: 77.826 ± 0.003°
• Cell volume: 2035 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2194
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No