Information card for entry 4069679

Structure parameters

• Formula: C44 H40 F3 Ir N3 O5 P S
• Calculated formula: C44 H40 F3 Ir N3 O5 P S
• SMILES: [Ir]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)([n]6cccc6=C(c6n1ccc6)c1ccc(N(=O)=O)cc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: First Examples of Heteroleptic Dipyrrin/η5-Pentamethylcyclopentadienyl Rhodium/Iridium(III) Complexes and Their Catalytic Activity
• Authors of publication: Yadav, Mahendra; Singh, Ashish Kumar; Pandey, Daya Shankar
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 16
• Pages of publication: 4713
• a: 13.0911 ± 0.0011 Å
• b: 14.3862 ± 0.0013 Å
• c: 21.238 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3999.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0403
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No