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Information card for entry 4346564
Preview
| Coordinates | 4346564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H10 N4 O2 |
|---|---|
| Calculated formula | C12 H10 N4 O2 |
| SMILES | c1(ccc(cc1)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 | 4.5731 ± 0.0003 Å |
| b | 10.1399 ± 0.0005 Å |
| c | 11.9298 ± 0.0006 Å |
| α | 84.316 ± 0.004° |
| β | 89.36 ± 0.004° |
| γ | 87.516 ± 0.004° |
| Cell volume | 549.94 ± 0.05 Å3 |
| Cell temperature | 130 ± 0.2 K |
| Ambient diffraction temperature | 130 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0583 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
4346564.cif |
| 231842 | 2019-11-23 | cif/ Adding structures of 4346564 via cif-deposit CGI script. |
4346564.cif |
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Users of the data should acknowledge the original authors of the
structural data.