Information card for entry 4306755

Structure parameters

• Formula: C36 H45 Cl6 Fe2 N7 O2
• Calculated formula: C36 H45 Cl6 Fe2 N7 O2
• SMILES: [Fe]12(Cl)(Cl)(Cl)[O]=C(Nc3c(C)cc(C)cc3C)C[NH]2Cc2[n]1cccc2.CC#N
• Title of publication: Mimicking the Intradiol Catechol Cleavage Activity of Catechol Dioxygenase by High-Spin Iron(III) Complexes of a New Class of a Facially Bound [N2O] Ligand
• Authors of publication: Manas K. Panda; Alex John; Mobin M. Shaikh; Prasenjit Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11847 - 11856
• a: 7.8695 ± 0.0014 Å
• b: 16.029 ± 0.004 Å
• c: 17.5047 ± 0.0017 Å
• α: 101.447 ± 0.013°
• β: 100.942 ± 0.011°
• γ: 90.838 ± 0.016°
• Cell volume: 2121.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No