Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4076309
Preview
| Coordinates | 4076309.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H35 Cl2 Cr N2 |
|---|---|
| Calculated formula | C29 H35 Cl2 Cr N2 |
| SMILES | [Cr]12345(=C6N(C=CN6c6c(cccc6C(C)C)C(C)C)CCC[c]61[cH]2[cH]3[c]14c(ccc([c]561)C)C)(Cl)Cl |
| 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 | 12.7984 ± 0.0005 Å |
| b | 7.4565 ± 0.0003 Å |
| c | 28.4004 ± 0.0011 Å |
| α | 90° |
| β | 98.134 ± 0.002° |
| γ | 90° |
| Cell volume | 2683.02 ± 0.18 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0855 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for significantly intense reflections | 0.1624 |
| Weighted residual factors for all reflections included in the refinement | 0.1757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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 |
|---|---|---|---|
| 178652 (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 4/07/63. |
4076309.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076309.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. |
4076309.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.