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Information card for entry 4120004
Preview
| Coordinates | 4120004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 Br2 Cl6 N2 O4 |
|---|---|
| Calculated formula | C18 H18 Br2 Cl6 N2 O4 |
| SMILES | c1(c(cc(cc1OC)Br)OC)/N=N/c1c(cc(cc1OC)Br)OC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| 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 | 10.992 ± 0.002 Å |
| b | 14.485 ± 0.003 Å |
| c | 8.1333 ± 0.0015 Å |
| α | 90° |
| β | 100.717 ± 0.004° |
| γ | 90° |
| Cell volume | 1272.4 ± 0.4 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.0354 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0568 |
| Weighted residual factors for all reflections included in the refinement | 0.0596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
4120004.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. |
4120004.cif |
| 104871 | 2014-03-11 | cif/ Adding structures of 4120004 via cif-deposit CGI script. |
4120004.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.