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Information card for entry 4076325
Preview
| Coordinates | 4076325.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H43 Co O4 |
|---|---|
| Calculated formula | C38 H43 Co O4 |
| SMILES | [Co]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.O=C([O-])[C@H]1C2c3ccccc3C([C@H]1C(=O)O)c1c2cccc1 |
| Title of publication | Shape Takes the Lead: Templating Organic 3D-Frameworks around Organometallic Sandwich Compounds |
| Authors of publication | Braga, Dario; d’Agostino, Simone; Grepioni, Fabrizia |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 5 |
| Pages of publication | 1688 |
| a | 12.4741 ± 0.0004 Å |
| b | 14.4931 ± 0.0004 Å |
| c | 17.3434 ± 0.0005 Å |
| α | 87.648 ± 0.002° |
| β | 88.802 ± 0.002° |
| γ | 80.041 ± 0.002° |
| Cell volume | 3085.33 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1479 |
| Residual factor for significantly intense reflections | 0.1115 |
| Weighted residual factors for significantly intense reflections | 0.3055 |
| Weighted residual factors for all reflections included in the refinement | 0.3149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
4076325.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076325.cif |
| 91856 | 2013-12-15 | smi/4 Adding SMILES for a large bunch of metalocene compounds. |
4076325.cif |
| 51926 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076321, 4076322, 4076323, 4076324, 4076325, 4076326, 4076327 via cif-deposit CGI script. |
4076325.cif |
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Users of the data should acknowledge the original authors of the
structural data.