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Information card for entry 4316114
Preview
| Coordinates | 4316114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H64 Co2 N8 O23 P2 |
|---|---|
| Calculated formula | C48 H64 Co2 N8 O23 P2 |
| SMILES | [Co]123(OP4(=O)O[Co]56(OP(=O)(O1)O4)([n]1cccc4ccc7ccc[n]6c7c14)[n]1cccc4ccc6ccc[n]5c6c14)([n]1cccc4ccc5ccc[n]3c5c14)[n]1cccc3ccc4ccc[n]2c4c13.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Expanding Monomeric Pyrophosphate Complexes beyond Platinum |
| Authors of publication | Nadia Marino; Anthony R. Vortherms; Amanda E. Hoffman; Robert P. Doyle |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 6790 - 6792 |
| a | 12.852 ± 0.003 Å |
| b | 21.431 ± 0.004 Å |
| c | 21.406 ± 0.004 Å |
| α | 90° |
| β | 106.294 ± 0.004° |
| γ | 90° |
| Cell volume | 5659 ± 2 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4316114.cif |
| 179241 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/61. |
4316114.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316114.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316114.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4316114.cif |
| 9304 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4316114 via cif-deposit CGI script. |
4316114.cif |
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Users of the data should acknowledge the original authors of the
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