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Information card for entry 4114330
Preview
| Coordinates | 4114330.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C26 H49 Cl N4 |
|---|---|
| Calculated formula | C26 H49 Cl N4 |
| SMILES | N(c1c(=[NH+]CC(C)(C)C)cc(NCC(C)(C)C)c(=NCC(C)(C)C)c1)CC(C)(C)C.[Cl-] |
| Title of publication | Novel "Potentially Antiaromatic", Acidichromic Quinonediimines with Tunable Delocalization of Their 6π-Electron Subunits |
| Authors of publication | Olivier Siri; Pierre Braunstein; 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 | 13793 - 13803 |
| a | 11.239 ± 0.005 Å |
| b | 10.953 ± 0.005 Å |
| c | 12.182 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 105.337 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1446.2 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1003 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1785 |
| Weighted residual factors for all reflections included in the refinement | 0.1963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71069 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. |
4114330.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. |
4114330.cif |
| 178914 | 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 4/11/43. |
4114330.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114330.cif |
| 67627 | 2012-10-01 | cif/ Adding structures of 4114330 via cif-deposit CGI script. |
4114330.cif |
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Users of the data should acknowledge the original authors of the
structural data.