Information card for entry 7004219

Structure parameters

• Formula: C48 H73 Fe N2 O3
• Calculated formula: C48 H73 Fe N2 O3
• SMILES: [Fe]1234Oc5c(cc(cc5C[N]3(Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)CC[N]4(Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis, structures and catalytic properties of iron(iii) complexes with asymmetric N-capped tripodal NO3 ligands and a pentadentate N2O3 ligand
• Authors of publication: Tong, Lok H.; Wong, Yee-Lok; Pascu, Sofia I.; Dilworth, Jonathan R.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 35
• Pages of publication: 4784 - 4791
• a: 15.4928 ± 0.0003 Å
• b: 19.4211 ± 0.0004 Å
• c: 16.9802 ± 0.0004 Å
• α: 90°
• β: 115.717 ± 0.0007°
• γ: 90°
• Cell volume: 4603.07 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.069
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0735
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No