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Information card for entry 4507467
Preview
Coordinates | 4507467.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Iridium 1 |
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Chemical name | Iridium (4-trifluoromethylphenylbenzothiazole)2 (acac) |
Formula | C33 H21 F6 Ir N2 O2 S2 |
Calculated formula | C33 H21 F6 Ir N2 O2 S2 |
SMILES | [Ir]123([O]=C(C=C(O1)C)C)([n]1c(sc4ccccc14)c1c2cc(cc1)C(F)(F)F)[n]1c(sc2ccccc12)c1c3cc(cc1)C(F)(F)F |
Title of publication | Material Profiling for Photocrystallography: Relating Single-Crystal Photophysical and Structural Properties of Luminescent Bis-Cyclometalated Iridium-Based Complexes |
Authors of publication | Cole, Jacqueline M.; Bowes, Katharine F.; Clark, Ian P.; Low, Kian Sing; Zeidler, Anita; Parker, Anthony W.; Laskar, Inamur R.; Chen, Teng-Ming |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 5 |
Pages of publication | 1826 |
a | 12.449 ± 0.003 Å |
b | 17.904 ± 0.004 Å |
c | 27.691 ± 0.006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6172 ± 2 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 7 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0571 |
Residual factor for significantly intense reflections | 0.0356 |
Weighted residual factors for significantly intense reflections | 0.0776 |
Weighted residual factors for all reflections included in the refinement | 0.0879 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4507467.html
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