Information card for entry 7038609

Structure parameters

• Formula: C44 H53 B20 Cl2 Ir N2 O2
• Calculated formula: C44 H53 B20 Cl2 Ir N2 O2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%159[BH]958[BH]547[BH]473[BH]%11%14([C]1%124(c1cc3[Ir]48([O]=C(C)C=C(O8)C)(c8c(ccc(c8)[C]8%11%12%14[BH]%16%17%18[BH]%19%20%21[BH]%22%23%24[BH]%258([BH]8%26%23[BH]%23%20%22[BH]%20%17%19[BH]%17%11%16[BH]%12%258[BH]%26%23%20%17)[C]%14%18%21%24c8ccccc8)c8cccc[n]48)[n]4c(c3cc1)cccc4)[C]26%10%13c1ccccc1)[BH]%15957.C(Cl)Cl
• 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: 26.5068 ± 0.0005 Å
• b: 13.0602 ± 0.0003 Å
• c: 15.2624 ± 0.0003 Å
• α: 90°
• β: 104.882 ± 0.001°
• γ: 90°
• Cell volume: 5106.37 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No