Information card for entry 7038610

Structure parameters

• Formula: C51 H63 B20 F6 Ir N2 O2
• Calculated formula: C51 H63 B20 F6 Ir N2 O2
• SMILES: [Ir]123([O]=C(C)C=C(O1)C)([n]1c(c4c2cc(cc4)[C]2456[C]789(c%10ccc(cc%10)C(F)(F)F)[BH]%10%112[BH]2%127[BH]7%138[BH]849[BH]495[BH]56%10[BH]6%112[BH]2%127[BH]%1384[BH]9562)cccc1)[n]1c(c2c3cc(cc2)[C]2345[C]678(c9ccc(cc9)C(F)(F)F)[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]392[BH]28%10[BH]745[BH]6%1232)cccc1.CCCCCC
• Title of publication: The substituent effect of 2-R-o-carborane on the photophysical properties of iridium(iii) cyclometalates.
• Authors of publication: Park, Jihyun; Lee, Young Hoon; Ryu, Ji Yeon; Lee, Junseong; Lee, Min Hyung
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 13
• Pages of publication: 5667 - 5675
• a: 13.744 ± 0.005 Å
• b: 14.295 ± 0.005 Å
• c: 16.525 ± 0.006 Å
• α: 99.553 ± 0.018°
• β: 108.392 ± 0.016°
• γ: 95.195 ± 0.018°
• Cell volume: 3002.5 ± 1.9 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: 0.0837
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No