Information card for entry 2212793

Structure parameters

• Chemical name: Chlorido(η^5^-pentamethylcyclopentadienyl)(1,10-phenanthroline- κ^2^N,N')iridium(III) trifluoromethanesulfonate
• Formula: C23 H23 Cl F3 Ir N2 O3 S
• Calculated formula: C23 H23 Cl F3 Ir N2 O3 S
• SMILES: [Ir]12345(Cl)([n]6cccc7ccc8ccc[n]1c8c67)[c]1([c]2(C)[c]3(C)[c]4([c]51C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Chlorido(η^5^-pentamethylcyclopentadienyl)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iridium(III) trifluoromethanesulfonate
• Authors of publication: Michael Scharwitz; Sven Schäfer; Tobias van Almsick; William S. Sheldrick
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: m1111 - m1113
• a: 8.266 ± 0.004 Å
• b: 12.848 ± 0.007 Å
• c: 22.977 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2440 ± 2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 8
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes