Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4318812
Preview
| Coordinates | 4318812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Tp(CM)Zn-T*(9-Et-A) |
|---|---|
| Chemical name | Hydrotris(3-cumyl-5-methyl-pyrazol-1yl)borato-zinc-thyminate-(9-ethyladenine) |
| Formula | C66 H74 B N13 O2 Zn |
| Calculated formula | C66 H74 B N13 O2 Zn |
| Title of publication | Pyrazolylborate-Zinc-Nucleobase-Complexes, 3:1 Base Pairing Studies |
| Authors of publication | Dirk Badura; Heinrich Vahrenkamp |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 6020 - 6027 |
| a | 21.11 ± 0.06 Å |
| b | 14.02 ± 0.04 Å |
| c | 22.78 ± 0.07 Å |
| α | 90° |
| β | 111.66 ± 0.05° |
| γ | 90° |
| Cell volume | 6266 ± 3 Å3 |
| Cell temperature | 226 ± 2 K |
| Ambient diffraction temperature | 226 ± 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 | 0.1183 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1127 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
4318812.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. |
4318812.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318812.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318812.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' ) & |
4318812.cif |
| 15538 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318812 via cif-deposit CGI script. |
4318812.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.