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Information card for entry 4114223
Preview
| Coordinates | 4114223.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H31 B Cl2 F4 N2 O2 |
|---|---|
| Calculated formula | C18 H31 B Cl2 F4 N2 O2 |
| SMILES | O(c1c(=[NH+]CC(C)(C)C)cc(NCC(C)(C)C)c(=O)c1)C.[B](F)(F)(F)[F-].ClCCl |
| Title of publication | A 6π + 6π Potentially Antiaromatic Zwitterion Preferred to a Quinoidal Structure: Its Reactivity Toward Organic and Inorganic Reagents |
| Authors of publication | Pierre Braunstein; Olivier Siri; Jean-philippe Taquet; Marie-Madeleine Rohmer; Marc Bénard; Richard Welter |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 12246 - 12256 |
| a | 32.358 ± 0.002 Å |
| b | 13.502 ± 0.002 Å |
| c | 24.127 ± 0.002 Å |
| α | 90 ± 0.01° |
| β | 116.35 ± 0.05° |
| γ | 90 ± 0.01° |
| Cell volume | 9446 ± 4 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.3036 |
| Residual factor for significantly intense reflections | 0.1325 |
| Weighted residual factors for significantly intense reflections | 0.2118 |
| Weighted residual factors for all reflections included in the refinement | 0.248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.323 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114223.cif |
| 178913 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42. |
4114223.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114223.cif |
| 88088 | 2013-09-02 | smi/4 Adding SMILES with fixed common simple chemical species in subdir 4 |
4114223.cif |
| 67508 | 2012-09-27 | cif/ Adding structures of 4114223 via cif-deposit CGI script. |
4114223.cif |
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Users of the data should acknowledge the original authors of the
structural data.