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Information card for entry 7021993
Preview
| Coordinates | 7021993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 N3 O3 |
|---|---|
| Calculated formula | C16 H13 N3 O3 |
| SMILES | c1(=O)ccccn1C(n1c(=O)cccc1)n1c(=O)cccc1 |
| Title of publication | Synthesis and structural characterization of tris(2-pyridonyl)methyl complexes of zinc and thallium: a new class of metallacarbatranes and a monovalent thallium alkyl compound. |
| Authors of publication | Al-Harbi, Ahmed; Rong, Yi; Parkin, Gerard |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 39 |
| Pages of publication | 14053 - 14057 |
| a | 15.486 ± 0.003 Å |
| b | 15.486 ± 0.003 Å |
| c | 5.0769 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1054.4 ± 0.4 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0451 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7021993.cif |
| 179924 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/19. |
7021993.cif |
| 88918 | 2013-10-09 | cif/ Adding structures of 7021988, 7021989, 7021990, 7021991, 7021992, 7021993, 7021994 via cif-deposit CGI script. |
7021993.cif |
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Users of the data should acknowledge the original authors of the
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