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Information card for entry 2227245
Preview
| Coordinates | 2227245.cif |
|---|---|
| Structure factors | 2227245.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>mer</i>-[3-Phenyl-5-(2-pyridyl-κ<i>N</i>)-1,2,4-triazol-1-ido- κ<i>N</i>^1^]bis(2-quinolylphenyl-κ^2^<i>C</i>^1^,<i>N</i>)iridium(III) deuterochloroform disolvate |
|---|---|
| Formula | C45 H29 Cl6 D2 Ir N6 |
| Calculated formula | C44 H30 Cl3 Ir N6 |
| SMILES | [Ir]123([n]4c(ccc5ccccc45)c4c1cccc4)([n]1c(ccc4ccccc14)c1c2cccc1)n1nc(nc1c1[n]3cccc1)c1ccccc1.C(Cl)(Cl)Cl |
| Title of publication | <i>mer</i>-[3-Phenyl-5-(2-pyridyl-κ<i>N</i>)-1,2,4-triazol-1-ido-κ<i>N</i>^1^]bis(2-quinolylphenyl-κ^2^<i>C</i>^1^,<i>N</i>)iridium(III) deuterochloroform disolvate |
| Authors of publication | Jones, Peter G.; Freund, Andreas; Debeaux, Marc; Kowalsky, Wolfgang; Johannes, Hans-Hermann |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1408 - m1409 |
| a | 9.1399 ± 0.0003 Å |
| b | 12.443 ± 0.0005 Å |
| c | 17.6762 ± 0.0006 Å |
| α | 81.493 ± 0.004° |
| β | 81.509 ± 0.004° |
| γ | 85.193 ± 0.004° |
| Cell volume | 1962.42 ± 0.12 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 | 0.0322 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0472 |
| Weighted residual factors for all reflections included in the refinement | 0.048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.927 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181193 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/72. |
2227245.cif 2227245.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2227245.cif 2227245.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227245.cif 2227245.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. | 2227245.cif 2227245.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227245.cif 2227245.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227245.cif 2227245.hkl |
| 4282 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227245 via cif-deposit CGI script. |
2227245.cif |
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