Information card for entry 7706265

Structure parameters

• Chemical name: [(1-Methyl-1H-imidazole-κN3)(1-benzyl-2-methyl-3-oxo-κO-pyridine-4(1H)- thionato-κS)(η5-1,2,3,4,5-pentamethylcyclopentadienyl)iridium(III)] hexafluorophosphate
• Formula: C27 H33 F6 Ir N3 O P S
• Calculated formula: C27 H33 F6 Ir N3 O P S
• SMILES: [Ir]12345([S]=C6C(O1)=C(N(C=C6)Cc1ccccc1)C)([n]1ccn(c1)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.802 ± 0.0005 Å
• b: 12.3228 ± 0.0006 Å
• c: 13.9774 ± 0.0007 Å
• α: 68.0585 ± 0.0016°
• β: 81.3239 ± 0.0017°
• γ: 69.4402 ± 0.0017°
• Cell volume: 1465.89 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0395
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No