Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4066040
Preview
| Coordinates | 4066040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H43 Cr O5.5 Si |
|---|---|
| Calculated formula | C34 H43 Cr O5.5 Si |
| SMILES | [Cr]12345([c]67[c]5(c(c(c(c6OC)CC)CC)O[Si](C)(C)C(C)(C)C)[cH]4[c]3([cH]2[cH]17)/C=C/c1ccccc1)(C#[O])(C#[O])C#[O].CCOCC |
| Title of publication | Hydroquinoid Chromium Complexes Bearing an Acyclic Conjugated Bridge: Chromium-Templated Synthesis, Molecular Structure, and Haptotropic Metal Migration |
| Authors of publication | Hegele, Peter; Santhamma, Bindu; Schnakenburg, Gregor; Fröhlich, Roland; Kataeva, Olga; Nieger, Martin; Kotsis, Konstantinos; Neese, Frank; Dötz, Karl Heinz |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 23 |
| Pages of publication | 6172 |
| a | 9.006 ± 0.001 Å |
| b | 15.916 ± 0.001 Å |
| c | 23.474 ± 0.001 Å |
| α | 90° |
| β | 100.45 ± 0.01° |
| γ | 90° |
| Cell volume | 3308.9 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.1305 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4066040.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4066040.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066040.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066040.cif |
| 33761 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066034, 4066035, 4066036, 4066037, 4066038, 4066039, 4066040, 4066041 via cif-deposit CGI script. |
4066040.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.