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Information card for entry 4073809
Preview
| Coordinates | 4073809.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H11 F3 O |
|---|---|
| Calculated formula | C16 H11 F3 O |
| SMILES | C(=O)(/C=C/c1cc(ccc1)C(F)(F)F)c1ccccc1 |
| Title of publication | A Rationale for the Linear Correlation of Aryl Substituent Effects in Iron(0) Tricarbonyl Complexes Containing α,β-Unsaturated Enone (Chalcone) Ligands |
| Authors of publication | Moulton, Benjamin E.; Duhme-Klair, Anne K.; Fairlamb, Ian J. S.; Lynam, Jason M.; Whitwood, Adrian C. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 25 |
| Pages of publication | 6354 |
| a | 5.8276 ± 0.0006 Å |
| b | 7.3421 ± 0.0008 Å |
| c | 14.8654 ± 0.0015 Å |
| α | 95.448 ± 0.002° |
| β | 94.829 ± 0.002° |
| γ | 92.512 ± 0.002° |
| Cell volume | 630.06 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0495 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1225 |
| Weighted residual factors for all reflections included in the refinement | 0.1262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4073809.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4073809.cif |
| 178627 | 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 4/07/38. |
4073809.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073809.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073809.cif |
| 46559 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073809, 4073810, 4073811, 4073812, 4073813, 4073814, 4073815, 4073816 via cif-deposit CGI script. |
4073809.cif |
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Users of the data should acknowledge the original authors of the
structural data.