Information card for entry 7004599

Structure parameters

• Formula: C15 H19 Cl3 Fe N3
• Calculated formula: C15 H19 Cl3 Fe N3
• SMILES: [Fe]12(Cl)(Cl)(Cl)[n]3ccccc3C[NH]1CC[NH]2Cc1ccccc1
• Title of publication: Synthesis, structure, spectra and reactivity of iron(iii) complexes of facially coordinating and sterically hindering 3N ligands as models for catechol dioxygenases
• Authors of publication: Sundaravel, Karuppasamy; Dhanalakshmi, Thirumanasekaran; Suresh, Eringathodi; Palaniandavar, Mallayan
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 48
• Pages of publication: 7012 - 7025
• a: 7.1352 ± 0.0011 Å
• b: 11.3542 ± 0.0018 Å
• c: 11.6257 ± 0.0019 Å
• α: 82.135 ± 0.003°
• β: 85.406 ± 0.003°
• γ: 76.856 ± 0.003°
• Cell volume: 907.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No