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Information card for entry 2237373
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| Coordinates | 2237373.cif |
|---|---|
| Structure factors | 2237373.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4-Chloroacetanilido-κ^2^<i>N</i>,<i>O</i>)bis[2-(pyridin-2-yl)phenyl- κ^2^<i>C</i>^1^,<i>N</i>]iridium(III) |
|---|---|
| Formula | C30 H23 Cl Ir N3 O |
| Calculated formula | C30 H23 Cl Ir N3 O |
| SMILES | [Ir]123(OC(=[N]1c1ccc(Cl)cc1)C)([n]1c(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1 |
| Title of publication | (4-Chloroacetanilido-κ^2^<i>N</i>,<i>O</i>)bis[2-(pyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III) |
| Authors of publication | Sun, Lijun; Zhang, Songlin; Song, Qijun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | m98 |
| a | 12.8391 ± 0.0015 Å |
| b | 11.0697 ± 0.0013 Å |
| c | 35.897 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5101.9 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0691 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181295 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/73. |
2237373.cif 2237373.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237373.cif 2237373.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237373.cif 2237373.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237373.cif 2237373.hkl |
| 75389 | 2013-03-09 | cif/ Adding structures of 2237373 via cif-deposit CGI script. |
2237373.cif |
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Users of the data should acknowledge the original authors of the
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