Information card for entry 1514599

Structure parameters

• Formula: C31 H22 Cl2 F4 Ir N2 O
• Calculated formula: C31 H22 Cl2 F4 Ir N2 O
• SMILES: Cc1ccc2c(c1)[Ir]13([OH]C2)(c2cc(cc(c2c2[n]3cccc2)F)F)c2c(c3[n]1cccc3)c(cc(c2)F)F.ClCCl
• Title of publication: Room-temperature synthesis of cyclometalated iridium(iii) complexes: kinetic isomers and reactive functionalities
• Authors of publication: Maity, Ayan; Anderson, Bryce Lane; Deligonul, Nihal; Gray, Thomas G.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 1175
• a: 10.3467 ± 0.0012 Å
• b: 11.3394 ± 0.0013 Å
• c: 23.95 ± 0.003 Å
• α: 90°
• β: 92.079 ± 0.001°
• γ: 90°
• Cell volume: 2808.1 ± 0.6 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0199
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No