Information card for entry 7004220

Structure parameters

• Formula: C33 H40 Fe N3 O3
• Calculated formula: C33 H40 Fe N3 O3
• SMILES: [Fe]123(Oc4ccc(cc4[N]3(Cc3c(O1)c(ccc3)C(C)(C)C)Cc1c(O2)c(ccc1)C(C)(C)C)C)[n]1ccn(c1)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: 13.3141 ± 0.0002 Å
• b: 10.7638 ± 0.0001 Å
• c: 22.338 ± 0.0003 Å
• α: 90°
• β: 102.157 ± 0.0006°
• γ: 90°
• Cell volume: 3129.48 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No