Information card for entry 4507471

Structure parameters

• Common name: Iridium 5
• Chemical name: Iridium (phenylbenzothiazole)2 (acac)
• Formula: C31 H23 Ir N2 O2 S2
• Calculated formula: C31 H23 Ir N2 O2 S2
• SMILES: [Ir]123([O]=C(C=C(O1)C)C)([n]1c(sc4ccccc14)c1c2cccc1)[n]1c(sc2ccccc12)c1c3cccc1
• Title of publication: Material Profiling for Photocrystallography: Relating Single-Crystal Photophysical and Structural Properties of Luminescent Bis-Cyclometalated Iridium-Based Complexes
• Authors of publication: Cole, Jacqueline M.; Bowes, Katharine F.; Clark, Ian P.; Low, Kian Sing; Zeidler, Anita; Parker, Anthony W.; Laskar, Inamur R.; Chen, Teng-Ming
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1826
• a: 20.0107 ± 0.0001 Å
• b: 63.6177 ± 0.0006 Å
• c: 17.7788 ± 0.0002 Å
• α: 90°
• β: 106.194 ± 0.0004°
• γ: 90°
• Cell volume: 21735 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No