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Information card for entry 4066226
Preview
| Coordinates | 4066226.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H45 Cl N2 O2 P Rh |
|---|---|
| Calculated formula | C41 H45 Cl N2 O2 P Rh |
| SMILES | [Rh]123(Cl)(=C4N(C(OP(=O)(c5ccccc5)c5ccccc5)=CN4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4 |
| Title of publication | Facile Derivatization of a “Chemo-active” NHC Incorporating an Enolate Backbone and Relevant Tuning of Its Electronic Properties |
| Authors of publication | Benhamou, Laure; Vujkovic, Nadia; César, Vincent; Gornitzka, Heinz; Lugan, Noël; Lavigne, Guy |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 11 |
| Pages of publication | 2616 |
| a | 18.6377 ± 0.0005 Å |
| b | 11.2954 ± 0.0004 Å |
| c | 19.2758 ± 0.0006 Å |
| α | 90° |
| β | 107.192 ± 0.002° |
| γ | 90° |
| Cell volume | 3876.6 ± 0.2 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' 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 524 files were changed. |
4066226.cif |
| 178554 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/62. |
4066226.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066226.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066226.cif |
| 33833 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066225, 4066226 via cif-deposit CGI script. |
4066226.cif |
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