Information card for entry 4306754

Structure parameters

• Formula: C42 H57 Cl6 Fe2 N7 O2
• Calculated formula: C42 H57 Cl6 Fe2 N7 O2
• SMILES: [Fe]12(Cl)(Cl)(Cl)[O]=C(Nc3c(C(C)C)cccc3C(C)C)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: 10.317 ± 0.005 Å
• b: 36.146 ± 0.005 Å
• c: 14.429 ± 0.005 Å
• α: 90°
• β: 111.772 ± 0.005°
• γ: 90°
• Cell volume: 4997 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No