Information card for entry 4507472

Structure parameters

• Common name: Iridium 6
• Chemical name: Iridium (4-methoxyphenylbenzothiazole)2 (acac)
• Formula: C33 H27 Ir N2 O4 S2
• Calculated formula: C33 H27 Ir N2 O4 S2
• 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: 10.857 ± 0.0002 Å
• b: 16.1514 ± 0.0004 Å
• c: 17.1152 ± 0.0004 Å
• α: 90°
• β: 106.982 ± 0.0014°
• γ: 90°
• Cell volume: 2870.38 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No