Information card for entry 4339819

Structure parameters

• Common name: 03273m
• Formula: C20 H15 Cl Ir N3 S2
• Calculated formula: C20 H15 Cl Ir N3 S2
• SMILES: [Ir]12(Cl)([n]3c(c4sccc14)cccc3)([n]1c(c3sccc23)cccc1)[N]#CC
• Title of publication: Selective low-temperature syntheses of facial and meridional tris-cyclometalated iridium(III) complexes.
• Authors of publication: McGee, Kari A.; Mann, Kent R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 7800 - 7809
• a: 10.4378 ± 0.0019 Å
• b: 15.831 ± 0.003 Å
• c: 12.053 ± 0.002 Å
• α: 90°
• β: 102.938 ± 0.003°
• γ: 90°
• Cell volume: 1941.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No