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Information card for entry 7107395
Preview
| Coordinates | 7107395.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H32 F3 N3 O3 S |
|---|---|
| Calculated formula | C25 H32 F3 N3 O3 S |
| SMILES | c1n(cc([n+]1c1c(cc(cc1C)C)C)NC(C)C)c1c(cc(cc1C)C)C.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Interplay between an elusive 4-(isopropylamino)imidazol-2-ylidene and its isolable mesoionic tautomer, and associated reactivities |
| Authors of publication | Vincent Cesar; Jean-Christophe Tourneux; Nadia Vujkovic; Remy Brousses; Noel Lugan; Guy Lavigne |
| Journal of publication | Chem. Commun. |
| Year of publication | 2012 |
| Journal volume | 48 |
| Pages of publication | 2349 |
| a | 15.974 ± 0.005 Å |
| b | 13.378 ± 0.005 Å |
| c | 12.495 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2670.2 ± 1.7 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0348 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7107395.cif |
| 180177 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/73. |
7107395.cif |
| 106664 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly. |
7107395.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7107395.cif |
| 32109 | 2012-02-01 | ../uploads/cif-deposit/cod/cif Adding structures of 7107395, 7107396, 7107397, 7107398 via cif-deposit CGI script. |
7107395.cif |
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