Information card for entry 4001321

Structure parameters

• Common name: 1158 cs SKA161 Ir(PhPy)2(OxNO2) xx1
• Chemical name: (OC-6-42)-bis(κ^2^(C^2^,N)-2-phenylpyridine) (κ^2^(N,O)-5-nitro-8-quinolinolate)iridium(III)
• Formula: C31 H21 Ir N4 O3
• Calculated formula: C31 H21 Ir N4 O3
• SMILES: [Ir]123(Oc4ccc(N(=O)=O)c5ccc[n]1c45)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31
• Title of publication: 8-Quinolinolates as Ligands for Luminescent Cyclometalated Iridium Complexes
• Authors of publication: Kappaun, Stefan; Sax, Stefan; Eder, Sabrina; Möller, Kai C.; Waich, Kerstin; Niedermair, Fabian; Saf, Robert; Mereiter, Kurt; Jacob, Josemon; Müllen, Klaus; List, Emil J. W.; Slugovc, Christian
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1209
• a: 8.0795 ± 0.0005 Å
• b: 23.465 ± 0.0014 Å
• c: 13.1145 ± 0.0008 Å
• α: 90°
• β: 93.062 ± 0.001°
• γ: 90°
• Cell volume: 2482.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No