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Information card for entry 4324893
Preview
| Coordinates | 4324893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H31 Cl Ir N2 O2 P |
|---|---|
| Calculated formula | C44 H31 Cl Ir N2 O2 P |
| SMILES | [Ir]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([n]3c4ccccc4oc3c3ccccc13)[n]1c3ccccc3oc1c1ccccc21 |
| Title of publication | Water Attack Umpolung Aromatic Systems To Release Hydrogen |
| Authors of publication | Tsun-Ren Chen; Hsiu-Pen Lee; Jhy-Der Chen |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 3645 - 3650 |
| a | 11.571 ± 0.004 Å |
| b | 23.498 ± 0.009 Å |
| c | 14.022 ± 0.005 Å |
| α | 90° |
| β | 107.722 ± 0.007° |
| γ | 90° |
| Cell volume | 3632 ± 2 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0566 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4324893.cif |
| 179351 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/48. |
4324893.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324893.cif |
| 43344 | 2012-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4324893 via cif-deposit CGI script. |
4324893.cif |
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Users of the data should acknowledge the original authors of the
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