Information card for entry 7004600

Structure parameters

• Formula: C17 H23 Cl3 Fe N3
• Calculated formula: C17 H23 Cl3 Fe N3
• SMILES: [Fe]12(Cl)(Cl)(Cl)[N](Cc3[n]2cccc3)(Cc2ccccc2)CC[N]1(C)C
• 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: 12.1993 ± 0.001 Å
• b: 7.1387 ± 0.0006 Å
• c: 21.8256 ± 0.0018 Å
• α: 90°
• β: 92.186 ± 0.001°
• γ: 90°
• Cell volume: 1899.3 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No