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Information card for entry 4084055
Preview
| Coordinates | 4084055.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 B Cl2 N |
|---|---|
| Calculated formula | C18 H18 B Cl2 N |
| SMILES | Cl[B]1(Cl)[n]2c3c(cccc3ccc2)C2=C(C(=C(C12C)C)C)C |
| Title of publication | Novel Reactivity of Ferrocene Derivatives toward Lewis Acids: Decomplexation with Boron Trichloride and Synthesis of a Triple-Decker-like Iron−Zinc Complex† |
| Authors of publication | Enders, Markus; Ludwig, Gunter; Pritzkow, Hans |
| Journal of publication | Organometallics |
| Year of publication | 2002 |
| Journal volume | 21 |
| Journal issue | 19 |
| Pages of publication | 3856 |
| a | 7.737 ± 0.004 Å |
| b | 17.122 ± 0.01 Å |
| c | 12.854 ± 0.007 Å |
| α | 90° |
| β | 92.84 ± 0.04° |
| γ | 90° |
| Cell volume | 1700.7 ± 1.6 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.207 |
| Residual factor for significantly intense reflections | 0.0714 |
| Weighted residual factors for significantly intense reflections | 0.1402 |
| Weighted residual factors for all reflections included in the refinement | 0.1802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4084055.cif |
| 178729 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/40. |
4084055.cif |
| 120648 | 2014-07-22 | cif/ Adding structures of 4084053, 4084054, 4084055 via cif-deposit CGI script. |
4084055.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.