Information card for entry 7004598

Structure parameters

• Formula: C10 H17 Cl3 Fe N3
• Calculated formula: C10 H17 Cl3 Fe N3
• SMILES: [Fe]12(Cl)(Cl)(Cl)[n]3ccccc3C[NH]1CC[NH]2CC
• 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: 9.1366 ± 0.0013 Å
• b: 7.0925 ± 0.001 Å
• c: 21.654 ± 0.003 Å
• α: 90°
• β: 98.442 ± 0.003°
• γ: 90°
• Cell volume: 1388 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No