Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4313630
Preview
| Coordinates | 4313630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20.5 H24 Cl3 N2 P Pd |
|---|---|
| Calculated formula | C20.5 H24 Cl3 N2 P Pd |
| Title of publication | Substituent Control of Hydrogen Bonding in Palladium(II)-Pyrazole Complexes |
| Authors of publication | Douglas B. Grotjahn; Sang Van; David Combs; Daniel A. Lev; Christian Schneider; Christopher D. Incarvito; Kim-Chung Lam; Gene Rossi; Arnold L. Rheingold; Marc Rideout; Christoph Meyer; Genaro Hernandez; Lupe Mejorado |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 3347 - 3355 |
| a | 19.8959 ± 0.0003 Å |
| b | 9.7947 ± 0.0002 Å |
| c | 23.901 ± 0.0003 Å |
| α | 90° |
| β | 105.273 ± 0.0002° |
| γ | 90° |
| Cell volume | 4493.19 ± 0.13 Å3 |
| Cell temperature | 218 ± 2 K |
| Ambient diffraction temperature | 218 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0527 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1714 |
| Weighted residual factors for all reflections included in the refinement | 0.1774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.478 |
| 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. |
4313630.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4313630.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313630.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313630.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' ) & |
4313630.cif |
| 6699 | 2011-01-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4313630 via cif-deposit CGI script. |
4313630.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.