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Information card for entry 4076316
Preview
| Coordinates | 4076316.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H66 Cl2 Cr2 N4 O |
|---|---|
| Calculated formula | C56 H66 Cl2 Cr2 N4 O |
| SMILES | C12N(C=CN1CC[c]13[Cr]456=2(O[Cr]2789%10(=C%11N(C=CN%11CC[c]2%11[cH]7[cH]8[c]29[c]%10%11c(ccc2C)C)c2c(cccc2C(C)C)C(C)C)Cl)(Cl)[cH]1[cH]4[c]15[c]36c(C)ccc1C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | Indenyl Functionalized N-Heterocyclic Carbene Complexes of Chromium: Syntheses, Structures, and Reactivity Studies Relevant to Ethylene Oligomerization and Polymerization |
| Authors of publication | Conde-Guadano, Susana; Danopoulos, Andreas A.; Pattacini, Roberto; Hanton, Martin; Tooze, Robert P. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 5 |
| Pages of publication | 1643 |
| a | 31.7161 ± 0.0005 Å |
| b | 31.7161 ± 0.0005 Å |
| c | 31.7161 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 31903.6 ± 0.9 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 206 |
| Hermann-Mauguin space group symbol | I a -3 |
| Hall space group symbol | -I 2b 2c 3 |
| Residual factor for all reflections | 0.2179 |
| Residual factor for significantly intense reflections | 0.1354 |
| Weighted residual factors for significantly intense reflections | 0.2492 |
| Weighted residual factors for all reflections included in the refinement | 0.2844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.173 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4076316.cif |
| 271475 | 2021-12-16 | cif/4: Fixing some Z values and formulae |
4076316.cif |
| 178652 | 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 4/07/63. |
4076316.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076316.cif |
| 51922 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076308, 4076309, 4076310, 4076311, 4076312, 4076313, 4076314, 4076315, 4076316 via cif-deposit CGI script. |
4076316.cif |
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Users of the data should acknowledge the original authors of the
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