Information card for entry 1565156

Structure parameters

• Formula: C43 H47 Ir N2 P S
• Calculated formula: C43 H47 Ir N2 P S
• SMILES: [Ir]12345([S]=C(c6n1c(C)c(c6C)CC)Nc1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3(C)[c]4([c]51C)C)C)C
• Title of publication: Pyrrole thioamide complexes of organo-rhodium(III), -iridium(III) and -ruthenium(II)
• Authors of publication: Tang, Haiming; Saunders, Graham C.; Raymond, Onyekachi; Ma, Xiaochuan; Henderson, William
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 506
• Pages of publication: 119545
• a: 9.41539 ± 0.00011 Å
• b: 21.3926 ± 0.0002 Å
• c: 18.2604 ± 0.0002 Å
• α: 90°
• β: 101.762 ± 0.0012°
• γ: 90°
• Cell volume: 3600.77 ± 0.07 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0222
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No