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Information card for entry 4316122
Preview
| Coordinates | 4316122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C94 H54 Ag2 B2 F48 N6 S6 |
|---|---|
| Calculated formula | C94 H54 Ag2 B2 F48 N6 S6 |
| SMILES | C1#[N][Ag]23[N]4#CSCc5c(c(CS1)c(C)c(c5C)CSC#[N][Ag]14[N]2#CSCc2c(c(c(c(c2C)CSC#[N]3)C)CSC#[N]1)C)C.FC(F)(F)c1cc([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F.FC(F)(F)c1cc([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F |
| Title of publication | 1,3,5-Tris(thiocyanatomethyl)mesitylene as a Ligand. Pseudooctahedral Molybdenum, Manganese, and Rhenium Carbonyl Complexes and Copper and Silver Dimers. Copper-Catalyzed Carbene- and Nitrene-Transfer Reactions |
| Authors of publication | Héctor Martínez-García; Dolores Morales; Julio Pérez; Marcos Puerto; Daniel Miguel |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 6974 - 6985 |
| a | 13.154 ± 0.003 Å |
| b | 13.204 ± 0.003 Å |
| c | 16.343 ± 0.003 Å |
| α | 83.39 ± 0.03° |
| β | 78.76 ± 0.03° |
| γ | 64.24 ± 0.03° |
| Cell volume | 2505.9 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0788 |
| Residual factor for significantly intense reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.1856 |
| Weighted residual factors for all reflections included in the refinement | 0.194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4316122.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. |
4316122.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316122.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316122.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' ) & |
4316122.cif |
| 9312 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4316122 via cif-deposit CGI script. |
4316122.cif |
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