Information card for entry 4067899

Structure parameters

• Formula: C59 H70 B F Ir N4 O2.5
• Calculated formula: C59 H70 B F Ir N4 O2.5
• SMILES: [Ir]123([n]4ccccc4c4c2cccc4)([n]2ccccc2c2c3cccc2)[O]=C(O1)c1ccc([B](F)(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1.[N+](CC)(CC)(CC)CC.N#CC.O(CC)CC
• Title of publication: Turning On MLCT Phosphorescence of Iridium(III)–Borane Conjugates upon Fluoride Binding
• Authors of publication: Vadavi, Ramesh S.; Kim, Hyungjun; Lee, Kang Mun; Kim, Taewon; Lee, Junseong; Lee, Yoon Sup; Lee, Min Hyung
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 31
• a: 18.066 ± 0.003 Å
• b: 18.59 ± 0.003 Å
• c: 20.431 ± 0.003 Å
• α: 90.943 ± 0.005°
• β: 110.07 ± 0.005°
• γ: 118.884 ± 0.004°
• Cell volume: 5503 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No