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Information card for entry 2238374
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| Coordinates | 2238374.cif |
|---|---|
| Structure factors | 2238374.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[2-(1,3-benzothiazol-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>][1,3-bis(4-bromophenyl)propane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>']iridium(III) |
|---|---|
| Formula | C41 H25 Br2 Ir N2 O2 S2 |
| Calculated formula | C41 H25 Br2 Ir N2 O2 S2 |
| SMILES | C1(=CC(c2ccc(cc2)Br)=[O][Ir]23(O1)([n]1c4c(cccc4)sc1c1ccccc21)c1c(c2[n]3c3c(cccc3)s2)cccc1)c1ccc(cc1)Br |
| Title of publication | Bis[2-(1,3-benzothiazol-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>][1,3-bis(4-bromophenyl)propane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>']iridium(III) |
| Authors of publication | Kim, Young-Inn; Yun, Seong-Jae; Kang, Sung Kwon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | m443 |
| a | 15.888 ± 0.004 Å |
| b | 12.689 ± 0.003 Å |
| c | 17.143 ± 0.005 Å |
| α | 90° |
| β | 100.28 ± 0.05° |
| γ | 90° |
| Cell volume | 3400.6 ± 1.6 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for all reflections included in the refinement | 0.0761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (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 2/23/83. |
2238374.cif 2238374.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. |
2238374.cif 2238374.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238374.cif 2238374.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238374.cif 2238374.hkl |
| 88217 | 2013-09-04 | cif/ Adding structures of 2238374 via cif-deposit CGI script. |
2238374.cif |
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