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Information card for entry 7038608
Preview
Coordinates | 7038608.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H59 B20 Ir N2 O2 |
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Calculated formula | C39 H59 B20 Ir N2 O2 |
SMILES | [BH]1234[BH]567[BH]89%10[BH]%11%12([BH]%13%149[BH]968[BH]615[BH]152[BH]%11%13([BH]%14961)[C]14%125CC(C)C)[C]137%10c1cc2c(cc1)c1cccc[n]1[Ir]132(OC(=CC(=[O]3)C)C)c2c(ccc(c2)[C]2345[BH]678[BH]9%102[BH]32%11[BH]3%124[BH]4%13%11[BH]%1192[BH]28%10[BH]896[BH]34([BH]%13%1128)[C]57%129CC(C)C)c2cccc[n]12 |
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 | 23.771 ± 0.005 Å |
b | 13.231 ± 0.003 Å |
c | 14.707 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4625.6 ± 1.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0454 |
Residual factor for significantly intense reflections | 0.0416 |
Weighted residual factors for significantly intense reflections | 0.1231 |
Weighted residual factors for all reflections included in the refinement | 0.1295 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.70002 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7038608.html
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Users of the data should acknowledge the original authors of the
structural data.