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Information card for entry 7016279
Preview
Coordinates | 7016279.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H24 Cl5 Fe N3 O3.5 |
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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 |
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The link is: https://www.crystallography.net/7016279.html
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