Information card for entry 7109960

Structure parameters

• Formula: C19 H27 Cl2 Fe N4 O2
• Calculated formula: C19 H27 Cl2 Fe N4 O2
• SMILES: [Fe]12(Cl)(Cl)([n]3c(C(c4[n]1c(ccc4)C)[NH]2C(=O)NC(C)(C)C)cccc3C)OC
• Title of publication: Catalytic and regiospecific extradiol cleavage of catechol by a biomimetic iron complex
• Authors of publication: Sayanti Chatterjee; Debobrata Sheet; Tapan Kanti Paine
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10251
• a: 13.3894 ± 0.0008 Å
• b: 14.728 ± 0.0009 Å
• c: 10.9907 ± 0.0007 Å
• α: 90°
• β: 96.691 ± 0.002°
• γ: 90°
• Cell volume: 2152.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No