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Information card for entry 1505734
Preview
| Coordinates | 1505734.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 Cr |
|---|---|
| Calculated formula | C12 H12 Cr |
| SMILES | [Cr]123456789%10([cH]%11[cH]1[cH]4[cH]2[cH]5[cH]3%11)[cH]1[cH]8[cH]7[cH]%10[cH]6[cH]91 |
| Title of publication | Estimation of the barrier to rotation of benzene in the (eta 6-C6H6)2Cr crystal via topological analysis of the electron density distribution function. |
| Authors of publication | Lyssenko, Konstantin A.; Korlyukov, Alexander A.; Golovanov, Denis G.; Ketkov, Sergey Yu; Antipin, Mikhail Yu |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2006 |
| Journal volume | 110 |
| Journal issue | 20 |
| Pages of publication | 6545 - 6551 |
| a | 9.5714 ± 0.0002 Å |
| b | 9.5714 ± 0.0002 Å |
| c | 9.5714 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 876.85 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 205 |
| Hermann-Mauguin space group symbol | P a -3 |
| Hall space group symbol | -P 2ac 2ab 3 |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0564 |
| Weighted residual factors for all reflections included in the refinement | 0.0751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505734.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505734.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505734.cif |
| 47690 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505734 via cif-deposit CGI script. |
1505734.cif |
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Users of the data should acknowledge the original authors of the
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