Information card for entry 4517453

Structure parameters

• Formula: C38 H31 F6 Ir N4 O P
• Calculated formula: C38 H31 F6 Ir N4 O P
• SMILES: [Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[n]2cccc3c2c2[n]1cccc2cc3C=O.[P](F)(F)(F)(F)(F)[F-].CCCCCC
• Title of publication: An Efficient Probe of Cyclometallated Phosphorescent Iridium Complex for Selective Detection of Cyanide
• Authors of publication: Lin, Nan; Ou, Hui-Dan; Xu, Qiyan; Jin, Yan; Deng, Wei; Yao, Zi-Jian
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 23.9369 ± 0.0006 Å
• b: 9.0172 ± 0.0002 Å
• c: 33.4311 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7215.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No