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Information card for entry 4317750
Preview
| Coordinates | 4317750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H44 B Co N9 S |
|---|---|
| Calculated formula | C51 H44 B Co N9 S |
| SMILES | [Co]123([N](Cc4[n]1c1c([nH]4)cccc1)(Cc1[n]2c2c([nH]1)cccc2)Cc1[n]3c2c([nH]1)cccc2)N=C=S.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC |
| Title of publication | Modulating the Reduction Potential of Mononuclear Cobalt(II) Complexes via Selective Deprotonation of Tris[(2-benzimidazolyl)methyl]amine |
| Authors of publication | Brian S. Hammes; Matthew T. Kieber-Emmons; Roger Sommer; Arnold L. Rheingold |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 1351 - 1353 |
| a | 13.3043 ± 0.0002 Å |
| b | 13.8019 ± 0.0002 Å |
| c | 14.1322 ± 0.0002 Å |
| α | 63.667 ± 0.001° |
| β | 68.059 ± 0.001° |
| γ | 81.896 ± 0.001° |
| Cell volume | 2156.32 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0675 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1298 |
| Weighted residual factors for all reflections included in the refinement | 0.1337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.458 |
| 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. |
4317750.cif |
| 179257 | 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 4/31/77. |
4317750.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317750.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317750.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' ) & |
4317750.cif |
| 14028 | 2011-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4317750 via cif-deposit CGI script. |
4317750.cif |
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