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Information card for entry 4069978
Preview
| Coordinates | 4069978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H14 F3 N O |
|---|---|
| Calculated formula | C20 H14 F3 N O |
| SMILES | O=C(C1=CC=CC1=C(Nc1ccccc1)c1ccccc1)C(F)(F)F |
| Title of publication | An Efficient, Modular Route to New 2-Acyl-6-aminopentafulvenes and Planar-Chiral [N,O]-Functionalized Pentamethylruthenocenes |
| Authors of publication | Enk, Barbara; Kopacka, Holger; Wurst, Klaus; Müller, Thomas; Bildstein, Benno |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 18 |
| Pages of publication | 5575 |
| a | 9.3364 ± 0.0002 Å |
| b | 21.6329 ± 0.0005 Å |
| c | 8.3422 ± 0.0002 Å |
| α | 90° |
| β | 98.564 ± 0.002° |
| γ | 90° |
| Cell volume | 1666.12 ± 0.07 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0431 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.0941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4069978.cif |
| 178588 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/99. |
4069978.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069978.cif |
| 40540 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4069970, 4069971, 4069972, 4069973, 4069974, 4069975, 4069976, 4069977, 4069978, 4069979, 4069980, 4069981, 4069982, 4069983, 4069984, 4069985, 4069986, 4069987, 4069988, 4069989, 4069990, 4069991 via cif-deposit CGI script. |
4069978.cif |
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Users of the data should acknowledge the original authors of the
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