Information card for entry 4306753

Structure parameters

• Formula: C18 H23 Cl3 Fe N3 O
• Calculated formula: C18 H23 Cl3 Fe N3 O
• SMILES: [Fe]12(Cl)(Cl)(Cl)[O]=C(Nc3c(CC)cccc3CC)C[NH]2Cc2[n]1cccc2
• 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: 9.7314 ± 0.0007 Å
• b: 14.145 ± 0.002 Å
• c: 15.2205 ± 0.001 Å
• α: 90°
• β: 90.853 ± 0.006°
• γ: 90°
• Cell volume: 2094.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1672
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No