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Information card for entry 7228108
Preview
| Coordinates | 7228108.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H30 N2 O6 |
|---|---|
| Calculated formula | C26 H30 N2 O6 |
| SMILES | C1=C(C([O-])=CC(=O)C1=[NH+]CCc1cc(c(cc1)OC)OC)NCCc1cc(c(cc1)OC)OC |
| Title of publication | Changes in molecular film metallicity with minor modifications of the constitutive quinonoid zwitterions |
| Authors of publication | Routaboul, Lucie; Tanabe, Iori; Santana, Juan Colon; Yuan, Minghui; Ghisolfi, Alessio; Garcia, William Serrano; Dowben, Peter A.; Doudin, Bernard; Braunstein, Pierre |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 35 |
| Pages of publication | 21906 |
| a | 12.523 ± 0.0004 Å |
| b | 9.9321 ± 0.0003 Å |
| c | 20.2298 ± 0.0007 Å |
| α | 90° |
| β | 111.348 ± 0.002° |
| γ | 90° |
| Cell volume | 2343.53 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.074 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228108.cif |
| 195652 | 2017-04-21 | cif/ Adding structures of 7228100, 7228101, 7228102, 7228103, 7228104, 7228105, 7228106, 7228107, 7228108 via cif-deposit CGI script. |
7228108.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.