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Information card for entry 4346568
Preview
| Coordinates | 4346568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H10 N4 O2 |
|---|---|
| Calculated formula | C12 H10 N4 O2 |
| SMILES | c1(cc(ccc1)N(=O)=O)/C=N/Nc1ccccn1 |
| Title of publication | Toward hypoxia-selective rhenium and technetium tricarbonyl complexes. |
| Authors of publication | North, Andrea J.; Hayne, David J.; Schieber, Christine; Price, Katherine; White, Anthony R.; Crouch, Peter J.; Rigopoulos, Angela; O'Keefe, Graeme J; Tochon-Danguy, Henri; Scott, Andrew M.; White, Jonathan M.; Ackermann, Uwe; Donnelly, Paul S. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 19 |
| Pages of publication | 9594 - 9610 |
| a | 23.9942 ± 0.0008 Å |
| b | 5.5373 ± 0.0002 Å |
| c | 16.7262 ± 0.0006 Å |
| α | 90° |
| β | 97.034 ± 0.003° |
| γ | 90° |
| Cell volume | 2205.57 ± 0.13 Å3 |
| Cell temperature | 130 ± 0.2 K |
| Ambient diffraction temperature | 130 ± 0.2 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 | 0.0761 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4346568.cif |
| 231849 | 2019-11-23 | cif/ Adding structures of 4346568 via cif-deposit CGI script. |
4346568.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.