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Information card for entry 7000364
Preview
| Coordinates | 7000364.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H68 I N12 Na O12 |
|---|---|
| Calculated formula | C44 H68 I N12 Na O12 |
| SMILES | COCc1cc(COC)[n]2n1C(n1c(cc(COC)[n]13)COC)n1c(COC)cc(COC)[n]1[Na]2314[n]2c(COC)cc(COC)n2C(n2c(cc(COC)[n]21)COC)n1c(cc(COC)[n]14)COC.[I-] |
| Title of publication | Tris(pyrazolyl)methane 99mTc tricarbonyl complexes for myocardial imaging |
| Authors of publication | Maria, Leonor; Fernandes, Célia; Garcia, Raquel; Gano, Lurdes; Paulo, António; Santos, Isabel Cordeiro; Santos, Isabel |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 4 |
| Pages of publication | 603 |
| a | 12.4457 ± 0.0002 Å |
| b | 12.4457 ± 0.0002 Å |
| c | 57.2653 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7681.8 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0665 |
| Weighted residual factors for all reflections included in the refinement | 0.0703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7000364.cif |
| 179681 | 2016-03-24 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/03. |
7000364.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7000364.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7000364.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7000364.cif |
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Users of the data should acknowledge the original authors of the
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