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Information card for entry 7029464
Preview
| Coordinates | 7029464.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H18 Cl N3 |
|---|---|
| Calculated formula | C13 H18 Cl N3 |
| Title of publication | Investigation of a dichlorodioxomolybdenum(vi)-pyrazolylpyridine complex and a hybrid derivative as catalysts in olefin epoxidation. |
| Authors of publication | Amarante, Tatiana R.; Neves, Patrícia; Paz, Filipe A Almeida; Valente, Anabela A.; Pillinger, Martyn; Gonçalves, Isabel S |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 16 |
| Pages of publication | 6059 - 6069 |
| a | 11.76 ± 0.0007 Å |
| b | 11.1632 ± 0.0006 Å |
| c | 10.628 ± 0.0006 Å |
| α | 90° |
| β | 98.648 ± 0.003° |
| γ | 90° |
| Cell volume | 1379.37 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7029464.cif |
| 180000 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/94. |
7029464.cif |
| 108313 | 2014-03-30 | cif/ Adding structures of 7029464, 7029465 via cif-deposit CGI script. |
7029464.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.