Information card for entry 4339429

Structure parameters

• Formula: C15 H19 Cl3 Fe N3
• Calculated formula: C15 H19 Cl3 Fe N3
• SMILES: [Fe]12(Cl)(Cl)(Cl)[n]3c(C[N]2(CCC)Cc2[n]1cccc2)cccc3
• 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: 11.7917 ± 0.0013 Å
• b: 11.6295 ± 0.0013 Å
• c: 14.0247 ± 0.0015 Å
• α: 90°
• β: 114.309 ± 0.002°
• γ: 90°
• Cell volume: 1752.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No