Information card for entry 4112623

Structure parameters

• Formula: C31 H21 Br2 Ir N2 O2 S2
• Calculated formula: C31 H21 Br2 Ir N2 O2 S2
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1cc(Br)ccc1c1sc4c(c21)cccc4)[n]1cc(Br)ccc1c1sc2c(c31)cccc2
• Title of publication: Solution-Processible Conjugated Electrophosphorescent Polymers
• Authors of publication: Albertus J. Sandee; Charlotte K. Williams; Nicholas R. Evans; John E. Davies; Clare E. Boothby; Anna Köhler; Richard H. Friend; Andrew B. Holmes
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 7041 - 7048
• a: 10.3814 ± 0.0002 Å
• b: 18.4524 ± 0.0003 Å
• c: 30.1861 ± 0.0007 Å
• α: 90°
• β: 92.957 ± 0.001°
• γ: 90°
• Cell volume: 5774.8 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• 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: 0.103
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No