Information card for entry 4335532

Structure parameters

• Formula: C38 H29 F6 Ir N7 P
• Calculated formula: C38 H29 F6 Ir N7 P
• SMILES: c1cccc2c3cnc(c[n]3[Ir]34(c5c(c6cccc[n]36)cccc5)(c3c(c5cccc[n]45)cccc3)[n]12)c1ccccn1.[P](F)(F)(F)(F)(F)[F-].C(#N)C
• Title of publication: Mono- and Dinuclear Cationic Iridium(III) Complexes Bearing a 2,5-Dipyridylpyrazine (2,5-dpp) Ligand
• Authors of publication: Loïc Donato; Catherine E. McCusker; Felix N. Castellano; Eli Zysman-Colman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 8495 - 8504
• a: 11.1497 ± 0.0005 Å
• b: 12.5085 ± 0.0006 Å
• c: 13.6122 ± 0.0007 Å
• α: 74.814 ± 0.001°
• β: 71.075 ± 0.001°
• γ: 83.015 ± 0.001°
• Cell volume: 1731.71 ± 0.14 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No