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Information card for entry 7016279
Preview
| Coordinates | 7016279.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H24 Cl5 Fe N3 O3.5 |
|---|---|
| Calculated formula | C21 H19 Cl5 Fe N3 O3 |
| SMILES | c1cccc2C[N]3(Cc4cccc[n]4[Fe]43([n]12)(Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)O4)Cl)CCOC |
| Title of publication | Iron(III) complexes of N(2)O and N(3)O donor ligands as functional models for catechol dioxygenase enzymes: ether oxygen coordination tunes the regioselectivity and reactivity. |
| Authors of publication | Sundaravel, Karuppasamy; Suresh, Eringathodi; Saminathan, Kolandaivel; Palaniandavar, Mallayan |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 32 |
| Pages of publication | 8092 - 8107 |
| a | 12.108 ± 0.0004 Å |
| b | 16.7012 ± 0.0005 Å |
| c | 14.2209 ± 0.0005 Å |
| α | 90° |
| β | 108.476 ± 0.002° |
| γ | 90° |
| Cell volume | 2727.5 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0914 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1533 |
| Weighted residual factors for all reflections included in the refinement | 0.1641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.946 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7016279.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016279.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016279.cif |
| 27350 | 2011-10-03 | ../uploads/cif-deposit/cod/cif Adding structures of 7016278, 7016279, 7016280, 7016281, 7016282 via cif-deposit CGI script. |
7016279.cif |
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Users of the data should acknowledge the original authors of the
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