Information card for entry 4339428

Structure parameters

• Formula: C13 H15 Cl3 Fe N3
• Calculated formula: C13 H15 Cl3 Fe N3
• SMILES: c1cccc2C[N]3([Fe](Cl)(Cl)([n]12)([n]1ccccc1C3)Cl)C
• Title of publication: Iron(III) complexes of tridentate 3N ligands as functional models for catechol dioxygenases: the role of ligand N-alkyl substitution and solvent on reaction rate and product selectivity.
• Authors of publication: Visvaganesan, Kusalendiran; Mayilmurugan, Ramasamy; Suresh, Eringathodi; Palaniandavar, Mallayan
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 10294 - 10306
• a: 14.008 ± 0.0009 Å
• b: 14.5023 ± 0.0009 Å
• c: 7.4663 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1516.77 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No