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Information card for entry 4066941
Preview
| Coordinates | 4066941.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C43 H46 Cl2 N4 O4 |
|---|---|
| Calculated formula | C43 H46 Cl2 N4 O4 |
| SMILES | ClCCl.N1(C(N(C(=O)C1=O)c1c(cc(cc1C)C)C)=C1N(C(=O)C(=O)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | An N-Heterocyclic Carbene Ligand with an Oxalamide Backbone |
| Authors of publication | Braun, Markus; Frank, Walter; Reiss, Guido J.; Ganter, Christian |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 20 |
| Pages of publication | 4418 |
| a | 12.1086 ± 0.0003 Å |
| b | 29.7069 ± 0.0008 Å |
| c | 11.7746 ± 0.0003 Å |
| α | 90° |
| β | 112.529 ± 0.003° |
| γ | 90° |
| Cell volume | 3912.21 ± 0.19 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1021 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4066941.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4066941.cif |
| 178561 | 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 4/06/69. |
4066941.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066941.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066941.cif |
| 34029 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066941 via cif-deposit CGI script. |
4066941.cif |
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Users of the data should acknowledge the original authors of the
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