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Information card for entry 4339749
Preview
| Coordinates | 4339749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H39 Cl3 N4 Ni O7 |
|---|---|
| Calculated formula | C47 H39 Cl3 N4 Ni O7 |
| Title of publication | Acireductone dioxygenase- (ARD-) type reactivity of a nickel(II) complex having monoanionic coordination of a model substrate: product identification and comparisons to unreactive analogues. |
| Authors of publication | Szajna-Fuller, Ewa; Rudzka, Katarzyna; Arif, Atta M.; Berreau, Lisa M. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 14 |
| Pages of publication | 5499 - 5507 |
| a | 11.2375 ± 0.0004 Å |
| b | 13.4086 ± 0.0005 Å |
| c | 16.0769 ± 0.0006 Å |
| α | 107.462 ± 0.0018° |
| β | 102.107 ± 0.002° |
| γ | 103.424 ± 0.003° |
| Cell volume | 2143.36 ± 0.15 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 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 | 0.0911 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1463 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4339749.cif |
| 179500 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97. |
4339749.cif |
| 117514 | 2014-06-15 | cif/ Adding structures of 4339747, 4339748, 4339749 via cif-deposit CGI script. |
4339749.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.