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Information card for entry 7039047
Preview
Coordinates | 7039047.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H39 Cl2 Fe N5 O9 |
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Calculated formula | C32 H39 Cl2 Fe N5 O9 |
SMILES | [Fe]1234([O]=c5c(=[NH]4)cc(cc5C(C)(C)C)C(C)(C)C)[N](Cc4[n]2cccc4)(Cc2[n]3cccc2)Cc2[n]1cccc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
Title of publication | Substrate-dependent aromatic ring fission of catechol and 2-aminophenol with O2 catalyzed by a nonheme iron complex of a tripodal N4 ligand. |
Authors of publication | Lakshman, Triloke Ranjan; Chatterjee, Sayanti; Chakraborty, Biswarup; Paine, Tapan Kanti |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 21 |
Pages of publication | 8835 - 8844 |
a | 10.822 ± 0.0019 Å |
b | 22.135 ± 0.004 Å |
c | 17.435 ± 0.003 Å |
α | 90° |
β | 106.161 ± 0.006° |
γ | 90° |
Cell volume | 4011.4 ± 1.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.1317 |
Residual factor for significantly intense reflections | 0.0993 |
Weighted residual factors for significantly intense reflections | 0.2539 |
Weighted residual factors for all reflections included in the refinement | 0.2636 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.609 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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