Information card for entry 7023241

Structure parameters

• Formula: C66 H57 F6 Ir N5 O5 P
• Calculated formula: C66 H57 F6 Ir N5 O5 P
• SMILES: c12ccccc1c1cc(c3ccccc3[n]1[Ir]132(c2ccccc2c2cc(c4ccccc4[n]12)C(=O)OCC)[n]1ccc(c2c1c1c(cc2)c(cc[n]31)c1ccccc1)c1ccccc1)C(=O)OCC.CCOCC.C(#N)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Cyclometalated cinchophen ligands on iridium(III): towards water-soluble complexes with visible luminescence.
• Authors of publication: Smith, Rebecca A.; Stokes, Emily C.; Langdon-Jones, Emily E; Platts, James A.; Kariuki, Benson M.; Hallett, Andrew J.; Pope, Simon J. A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 28
• Pages of publication: 10347 - 10357
• a: 15.3862 ± 0.0003 Å
• b: 20.0202 ± 0.0004 Å
• c: 19.0094 ± 0.0003 Å
• α: 90°
• β: 96.393 ± 0.001°
• γ: 90°
• Cell volume: 5819.14 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No