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Information card for entry 4117946
Preview
| Coordinates | 4117946.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H22 N2 O2 S2 |
|---|---|
| Calculated formula | C14 H22 N2 O2 S2 |
| SMILES | C1=C(C([O-])=CC(=O)C1=[NH+]CCCSC)NCCCSC |
| Title of publication | Altering the Static Dipole on Surfaces through Chemistry: Molecular Films of Zwitterionic Quinonoids |
| Authors of publication | Lucie Routaboul; Pierre Braunstein; Jie Xiao; Zhengzheng Zhang; Peter A. Dowben; Guillaume Dalmas; Victor Da Costa; Olivier Félix; Gero Decher; Luis G. Rosa; Bernard Doudin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 8494 - 8506 |
| a | 5.3008 ± 0.0004 Å |
| b | 9.8123 ± 0.0007 Å |
| c | 15.3621 ± 0.0009 Å |
| α | 104.132 ± 0.004° |
| β | 91.046 ± 0.003° |
| γ | 94.447 ± 0.004° |
| Cell volume | 771.94 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0919 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for significantly intense reflections | 0.1766 |
| Weighted residual factors for all reflections included in the refinement | 0.1873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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 |
|---|---|---|---|
| 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. |
4117946.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. |
4117946.cif |
| 178950 | 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 4/11/79. |
4117946.cif |
| 75089 | 2013-03-07 | cif/ Adding structures of 4117946 via cif-deposit CGI script. |
4117946.cif |
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Users of the data should acknowledge the original authors of the
structural data.