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Information card for entry 4503904
Preview
| Coordinates | 4503904.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis(2,5-di-p-tolyl-1,3,4-oxadiazolyl-C2,N)iridium(N,N'-diethyldithiocarbamate) |
|---|---|
| Formula | C37 H36 Ir N5 O2 S2 |
| Calculated formula | C44 H43 Ir N10 O4 S2 |
| SMILES | [Ir]123([S]=C(S1)N(CC)CC)([n]1nc(oc1c1ccc(cc21)C)c1ccc(C)cc1)[n]1nc(oc1c1ccc(cc31)C)c1ccc(C)cc1.Cc1ccccc1 |
| Title of publication | Supramolecular Architectures, Photophysics, and Electroluminescence of 1,3,4-Oxadiazole-Based Iridium(III) Complexes: From μ-Dichloro Bridged Dimer to Mononuclear Complexes |
| Authors of publication | Chen, Lianqing; Yang, Chuluo; Li, Ming; Qin, Jingui; Gao, Jia; You, Han; Ma, Dongge |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 1 |
| Pages of publication | 39 |
| a | 13.2095 ± 0.0018 Å |
| b | 16.274 ± 0.002 Å |
| c | 19.153 ± 0.003 Å |
| α | 96.262 ± 0.002° |
| β | 99.371 ± 0.002° |
| γ | 102.316 ± 0.002° |
| Cell volume | 3924.5 ± 0.9 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 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 | 0.1037 |
| Residual factor for significantly intense reflections | 0.0887 |
| Weighted residual factors for significantly intense reflections | 0.2481 |
| Weighted residual factors for all reflections included in the refinement | 0.2555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.19 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194588 (current) | 2017-03-29 | cif/4/50/39/ (antanas@echidna.ibt.lt) Replacing the "¡¯" substring with the "'" symbol in the _chemical_name_systematic data items value in entries 4503903, 4503904. |
4503904.cif |
| 179574 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/39. |
4503904.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4503904.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503904.cif |
| 44803 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4503901, 4503902, 4503903, 4503904 via cif-deposit CGI script. |
4503904.cif |
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