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Information card for entry 7013409
Preview
| Coordinates | 7013409.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H12 Cu N6 S2 |
|---|---|
| Calculated formula | C7 H12 Cu N6 S2 |
| SMILES | [Cu]123[N](=C(C(CC)=[N]3N=C(S1)N)C)N=C(S2)N |
| Title of publication | Structural trends in copper(II) bis(thiosemicarbazone) radiopharmaceuticals |
| Authors of publication | Blower, Philip J.; Castle, Thomas C.; Cowley, Andrew R.; Dilworth, Jonathan R.; Donnelly, Paul S.; Labisbal, Elena; Sowrey, Frank E.; Teat, Simon J.; Went, Michael J. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 23 |
| Pages of publication | 4416 - 4425 |
| a | 17.878 ± 0.007 Å |
| b | 16.856 ± 0.006 Å |
| c | 7.978 ± 0.003 Å |
| α | 90° |
| β | 102.93 ± 0.006° |
| γ | 90° |
| Cell volume | 2343.2 ± 1.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0645 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.6904 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219077 (current) | 2019-10-03 | cif/7/01/34/ Updated bibliographic information in entries 7013405-7013416. |
7013409.cif |
| 179838 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/34. |
7013409.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7013409.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7013409.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7013409.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7013409.cif |
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Users of the data should acknowledge the original authors of the
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