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Information card for entry 2232461
Preview
| Coordinates | 2232461.cif |
|---|---|
| Structure factors | 2232461.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olato- κ^2^<i>O</i>,<i>O</i>)bis[2-(2-pyridyl)phenyl- κ^2^<i>C</i>^1^,<i>N</i>]iridium(III) |
|---|---|
| Formula | C39 H35 Ir N2 O2 |
| Calculated formula | C39 H35 Ir N2 O2 |
| SMILES | [Ir]123(OC4=C(C(=[O]1)c1ccccc1)[C@@H]1C([C@]4(CC1)C)(C)C)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31.[Ir]123(OC4=C(C(=[O]1)c1ccccc1)[C@H]1C([C@@]4(CC1)C)(C)C)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31 |
| Title of publication | (3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olato-κ^2^<i>O</i>,<i>O</i>)bis[2-(2-pyridyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III) |
| Authors of publication | Luo, Kaijun; Jia, Juan; Chen, Yanfang; Luo, Daibing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1513 |
| a | 10.4569 ± 0.0006 Å |
| b | 15.0979 ± 0.0009 Å |
| c | 19.911 ± 0.0011 Å |
| α | 90° |
| β | 101.755 ± 0.006° |
| γ | 90° |
| Cell volume | 3077.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181246 (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 2/23/24. |
2232461.cif 2232461.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. |
2232461.cif 2232461.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232461.cif 2232461.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. | 2232461.cif 2232461.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232461.cif 2232461.hkl |
| 31123 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232461 via cif-deposit CGI script. |
2232461.cif |
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