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Information card for entry 4024598
Preview
| Coordinates | 4024598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H30 F3 N O6 S |
|---|---|
| Calculated formula | C31 H30 F3 N O6 S |
| SMILES | CCOC1C(C(=[N+](C1(C)C)C)c1ccccc1)=C1c2c(ccc(c2)C(=O)OC)c2ccccc12.S(=O)(=O)(C(F)(F)F)[O-] |
| Title of publication | Fluorenylidene-Pyrroline Biomimetic Light-Driven Molecular Switches |
| Authors of publication | Laura Rivado-Casas; Diego Sampedro; Pedro J. Campos; Stefania Fusi; Vinicio Zanirato; Massimo Olivucci |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 4666 - 4674 |
| a | 9.5668 ± 0.0004 Å |
| b | 11.9743 ± 0.0005 Å |
| c | 13.3768 ± 0.0006 Å |
| α | 100.076 ± 0.002° |
| β | 95.427 ± 0.002° |
| γ | 98.737 ± 0.002° |
| Cell volume | 1479.64 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1416 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.138 |
| Weighted residual factors for all reflections included in the refinement | 0.1884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4024598.cif |
| 178424 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/45. |
4024598.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024598.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024598.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024598.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024598.cif |
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