Information card for entry 4339822

Structure parameters

• Common name: 04085
• Formula: C27 H19 F6 Ir N3 P S3
• Calculated formula: C27 H19 F5.995 Ir N3 P0.999167 S3
• 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: 20.8082 ± 0.0018 Å
• b: 20.8082 Å
• c: 71.402 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 26774 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No