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Information card for entry 4120005
Preview
| Coordinates | 4120005.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H34 N4 O7 |
|---|---|
| Calculated formula | C32 H34 N4 O7 |
| SMILES | O=C(Nc1ccc(c2cc(OC)c(N=Nc3c(OC)cc(cc3OC)c3ccc(NC(=O)C)cc3)c(OC)c2)cc1)C.O |
| Title of publication | Photoswitching Azo Compounds in Vivo with Red Light |
| Authors of publication | Subhas Samanta; Andrew A. Beharry; Oleg Sadovski; Theresa M. McCormick; Amirhossein Babalhavaeji; Vince Tropepe; G. Andrew Woolley |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 9777 - 9784 |
| a | 36.643 ± 0.005 Å |
| b | 8.7979 ± 0.0012 Å |
| c | 19.26 ± 0.003 Å |
| α | 90° |
| β | 111.473 ± 0.003° |
| γ | 90° |
| Cell volume | 5778.1 ± 1.4 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0863 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120005.cif |
| 178977 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00. |
4120005.cif |
| 104873 | 2014-03-11 | cif/ Adding structures of 4120005 via cif-deposit CGI script. |
4120005.cif |
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Users of the data should acknowledge the original authors of the
structural data.