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Information card for entry 7040753
Preview
Coordinates | 7040753.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [(4,4'-diphenyl-2,2'-bipyridine)-bis-(2-phenylpyridine)-iridium(III)] hexafluorophosphate |
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Formula | C44 H32 F6 Ir N4 P |
Calculated formula | C44 H32 F6 Ir N4 P |
SMILES | [Ir]123([n]4ccc(c5ccccc5)cc4c4[n]1ccc(c4)c1ccccc1)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Phenyl substitution of cationic bis-cyclometalated iridium(iii) complexes for iTMC-LEECs. |
Authors of publication | Suhr, Kristin J.; Bastatas, Lyndon D.; Shen, Yulong; Mitchell, Lauren A.; Frazier, Gary A.; Taylor, David W.; Slinker, Jason D.; Holliday, Bradley J. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 44 |
Pages of publication | 17807 - 17823 |
a | 9.786 ± 0.007 Å |
b | 30.727 ± 0.018 Å |
c | 14.227 ± 0.008 Å |
α | 90° |
β | 119.2 ± 0.03° |
γ | 90° |
Cell volume | 3734 ± 4 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0878 |
Residual factor for significantly intense reflections | 0.0614 |
Weighted residual factors for significantly intense reflections | 0.1172 |
Weighted residual factors for all reflections included in the refinement | 0.1311 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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