Information card for entry 7001269

Structure parameters

• Formula: C37 H32 F3 Ir N4 O3 S
• Calculated formula: C37 H32 F3 Ir N4 O3 S
• SMILES: [Ir]123([n]4ccc(cc4c4[n]1ccc(c4)C)C)([n]1ccc(cc1c1[n]2ccc(c1)C)C)c1ccccc1c1ccccc31.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: New heteroleptic iridium complexes having one biphenyl-2,2′-diyl and two bipyridyl based ligands
• Authors of publication: Lee, Kyu Reon; Eum, Min-Sik; Chin, Chong Shik; Lee, Seung Chan; Kim, In June; Kim, Young Sik; Kim, Youngmee; Kim, Sung-Jin; Hur, Nam Hwi
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 19
• Pages of publication: 3650 - 3652
• a: 34.693 ± 0.002 Å
• b: 11.2292 ± 0.0006 Å
• c: 18.9912 ± 0.0011 Å
• α: 90°
• β: 107.122 ± 0.001°
• γ: 90°
• Cell volume: 7070.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No