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Information card for entry 4076449
Preview
| Coordinates | 4076449.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | JMM02053 |
|---|---|
| Chemical name | JMM02053 |
| Formula | C68 H52 B2 Cl2 F30 Ir2 N4 |
| Calculated formula | C68 H52 B2 Cl2 F30 Ir2 N4 |
| SMILES | [B-](C)(c1c(F)c(c(c(F)c1F)F)F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F.[c]12([c]3(C)[Ir]4561(=C1N(C=CN1C)C)([c]3([c]4([c]25C)C)C)[Cl][Ir]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(=C1N(C=CN1C)C)[Cl]6)C.[B-](C)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | C‒H Bond Activation by Cationic Iridium(III) NHC Complexes: A Combined Experimental and Computational Study |
| Authors of publication | Meredith, Joseph M.; Robinson, Robert; Goldberg, Karen I.; Kaminsky, Werner; Heinekey, D. Michael |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 5 |
| Pages of publication | 1879 |
| a | 12.1212 ± 0.0004 Å |
| b | 12.4125 ± 0.0007 Å |
| c | 13.5343 ± 0.0007 Å |
| α | 64.004 ± 0.002° |
| β | 68.406 ± 0.002° |
| γ | 72.179 ± 0.0017° |
| Cell volume | 1676.1 ± 0.14 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.0817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178653 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/64. |
4076449.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4076449.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076449.cif |
| 51960 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076446, 4076447, 4076448, 4076449 via cif-deposit CGI script. |
4076449.cif |
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