Information card for entry 7019091

Structure parameters

• Formula: C33 H25 F6 Ir N2 O4 S2
• Calculated formula: C33 H21 F6 Ir N2 O4 S2
• SMILES: c12ccccc1c1[n]([Ir]342(c2ccccc2c2[n]3c3ccc(C(F)(F)F)cc3s2)[O]=C(C=C(C)O4)C)c2c(s1)cc(cc2)C(F)(F)F.O.O
• Title of publication: Substituent effect on the photophysical properties, electrochemical properties and electroluminescence performance of orange-emitting iridium complexes.
• Authors of publication: Wang, Renjie; Deng, Lijun; Zhang, Ting; Li, Jiuyan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 6833 - 6841
• a: 11.985 ± 0.006 Å
• b: 16.493 ± 0.008 Å
• c: 17.398 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3439 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No