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Information card for entry 4121133
Preview
| Coordinates | 4121133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H30 N4 O3 |
|---|---|
| Calculated formula | C38 H30 N4 O3 |
| Title of publication | Chemical Mustard Containment Using Simple Palladium Pincer Complexes: The Influence of Molecular Walls |
| Authors of publication | Qi-Qiang Wang; Rowshan Ara Begum; Victor W. Day; Kristin Bowman-James |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 17193 - 17199 |
| a | 9.4445 ± 0.0004 Å |
| b | 12.4788 ± 0.0005 Å |
| c | 13.8247 ± 0.0005 Å |
| α | 72.002 ± 0.002° |
| β | 76.863 ± 0.002° |
| γ | 72.732 ± 0.002° |
| Cell volume | 1463.17 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121133.cif |
| 179013 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11. |
4121133.cif |
| 107308 | 2014-03-18 | cif/ Adding structures of 4121133 via cif-deposit CGI script. |
4121133.cif |
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Users of the data should acknowledge the original authors of the
structural data.