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Information card for entry 7015992
Preview
Coordinates | 7015992.cif |
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Original paper (by DOI) | HTML |
Formula | C30 H21 Cl4 Ir N4 O2 |
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Calculated formula | C30 H21 Cl4 Ir N4 O2 |
SMILES | [Ir]123(OC(=O)c4[n]1ccc(N(C)C)c4)([n]1ccccc1c1c(Cl)cc(Cl)cc21)[n]1c(c2c3cc(Cl)cc2Cl)cccc1 |
Title of publication | Room-temperature combinatorial screening of cyclometallated iridium(iii) complexes for a step towards molecular control of colour purity. |
Authors of publication | Baranoff, Etienne; Jung, Il; Scopelliti, Rosario; Solari, Euro; Grätzel, Michael; Nazeeruddin, Md Khaja |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 26 |
Pages of publication | 6860 - 6867 |
a | 9.9283 ± 0.0013 Å |
b | 11.5891 ± 0.001 Å |
c | 14.914 ± 0.003 Å |
α | 88.213 ± 0.01° |
β | 78.226 ± 0.013° |
γ | 64.844 ± 0.009° |
Cell volume | 1517.6 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0298 |
Residual factor for significantly intense reflections | 0.0245 |
Weighted residual factors for significantly intense reflections | 0.0508 |
Weighted residual factors for all reflections included in the refinement | 0.0527 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/7015992.html
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