Information card for entry 7706270

Structure parameters

• Chemical name: [(1-Methyl-1H-imidazole-κN3)(1,2-dimethyl-3-oxo-κO-pyridine-4(1H)- thionato-κS)(η5-1,2,3,4,5-pentamethylcyclopentadienyl)iridium(III)] hexafluorophosphate
• Formula: C21 H29 F6 Ir N3 O P S
• Calculated formula: C21 H29 F6 Ir N3 O P S
• Title of publication: Introducing <i>N</i>-, <i>P</i>-, and <i>S</i>-donor leaving groups: an investigation of the chemical and biological properties of ruthenium, rhodium and iridium thiopyridone piano stool complexes.
• Authors of publication: Harringer, Sophia; Wernitznig, Debora; Gajic, Natalie; Diridl, Andreas; Wenisch, Dominik; Hejl, Michaela; Jakupec, Michael A.; Theiner, Sarah; Koellensperger, Gunda; Kandioller, Wolfgang; Keppler, Bernhard K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 44
• Pages of publication: 15693 - 15711
• a: 8.7704 ± 0.0001 Å
• b: 16.4092 ± 0.0002 Å
• c: 18.0771 ± 0.0003 Å
• α: 93.7892 ± 0.0005°
• β: 97.5756 ± 0.0005°
• γ: 90.7492 ± 0.0005°
• Cell volume: 2572.6 ± 0.06 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.0181
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No