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Information card for entry 7029619
Preview
Coordinates | 7029619.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H15 Cl3 Fe N3 |
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Calculated formula | C13 H15 Cl3 Fe N3 |
SMILES | [Fe]12(Cl)(Cl)(Cl)[n]3ccccc3C[NH]1CCc1[n]2cccc1 |
Title of publication | Biomimetic iron(iii) complexes of facially and meridionally coordinating tridentate 3N ligands: tuning of regioselective extradiol dioxygenase activity in organized assemblies. |
Authors of publication | Sankaralingam, Muniyandi; Saravanan, Natarajan; Anitha, Natarajan; Suresh, Eringathodi; Palaniandavar, Mallayan |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 18 |
Pages of publication | 6828 - 6841 |
a | 10.8426 ± 0.0011 Å |
b | 8.6483 ± 0.0008 Å |
c | 16.3104 ± 0.0016 Å |
α | 90° |
β | 97.114 ± 0.002° |
γ | 90° |
Cell volume | 1517.7 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0597 |
Residual factor for significantly intense reflections | 0.0502 |
Weighted residual factors for significantly intense reflections | 0.0981 |
Weighted residual factors for all reflections included in the refinement | 0.1019 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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