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Information card for entry 4318814
Preview
| Coordinates | 4318814.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TpPh,MeZn-A |
|---|---|
| Chemical name | Hydrotris(5-methyl-3-phenyl-pyrazol-1-yl)borato-zinc-adeninate |
| Formula | C40 H52 B N11 O5 Zn |
| Calculated formula | C40 H52 B N11 O5 Zn |
| SMILES | [Zn]12([n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)n1cnc2c1ncnc2N.OC.OC.OC.OC.OC |
| Title of publication | Pyrazolylborate-Zinc-Nucleobase-Complexes, 2:1 Preparations and Structures of TpCum,MeZn and TpPh,MeZn Complexes |
| Authors of publication | Dirk Badura; Heinrich Vahrenkamp |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 6013 - 6019 |
| a | 10.096 ± 0.002 Å |
| b | 14.696 ± 0.003 Å |
| c | 16.347 ± 0.003 Å |
| α | 114.14 ± 0.03° |
| β | 100.39 ± 0.03° |
| γ | 93.17 ± 0.03° |
| Cell volume | 2154.4 ± 1 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 | 0.067 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.148 |
| Weighted residual factors for all reflections included in the refinement | 0.1598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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. |
4318814.cif |
| 179268 | 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 4/31/88. |
4318814.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4318814.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318814.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318814.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' ) & |
4318814.cif |
| 15540 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318814 via cif-deposit CGI script. |
4318814.cif |
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