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Information card for entry 4103814
Preview
| Coordinates | 4103814.cif |
|---|---|
| Structure factors | 4103814.hkl |
| Original paper (by DOI) | HTML |
| Formula | C9 H6 Cr O3 |
|---|---|
| Calculated formula | C9 H6 Cr O3 |
| SMILES | C(#[O])[Cr]12345(C#[O])([cH]6[cH]1[cH]3[cH]5[cH]4[cH]26)C#[O] |
| Title of publication | The QTAIM Approach to Chemical Bonding Between Transition Metals and Carbocyclic Rings: A Combined Experimental and Theoretical Study of (η5-C5H5)Mn(CO)3, (η6-C6H6)Cr(CO)3, and (E)-{(η5-C5H4)CF=CF(η5-C5H4)}(η5-C5H5)2Fe2 |
| Authors of publication | Louis J. Farrugia; Cameron Evans; Dieter Lentz; Max Roemer |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 1251 - 1268 |
| a | 6.023 ± 0.0002 Å |
| b | 10.9397 ± 0.0002 Å |
| c | 6.5172 ± 0.0001 Å |
| α | 90° |
| β | 100.728 ± 0.001° |
| γ | 90° |
| Cell volume | 421.912 ± 0.017 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.011 |
| Residual factor for significantly intense reflections | 0.0084 |
| Weighted residual factors for all reflections included in the refinement | 0.01 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.662 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181928 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/10. |
4103814.cif 4103814.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4103814.cif 4103814.hkl |
| 178784 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/38. |
4103814.cif 4103814.hkl |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103814.cif 4103814.hkl |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103814.cif 4103814.hkl |
| 34320 | 2012-02-24 | hkl/ Reorganizing all Fobs directories (.hkl files) into a prefix tree directory. |
4103814.cif 4103814.hkl |
| 28289 | 2011-10-24 | ../uploads/cif-deposit/cod/cif ../uploads/cif-deposit/cod/hkl Adding structures of 4103814 via cif-deposit CGI script. |
4103814.cif 4103814.hkl |
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Users of the data should acknowledge the original authors of the
structural data.