Information card for entry 4331536

Structure parameters

• Formula: C28 H28 Cl Fe N6 O11
• Calculated formula: C28 H26 Cl Fe N6 O11
• SMILES: [Fe]12345Oc6c(C[N]2(Cc2[n]5cccc2)CC[N]3(Cc2c(O1)ccc(N(=O)=O)c2)Cc1[n]4cccc1)cc(N(=O)=O)cc6.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Electronic Effects of Electron-Donating and -Withdrawing Groups in Model Complexes for Iron-Tyrosine-Containing Metalloenzymes
• Authors of publication: Lanznaster, Mauricio; Neves, Ademir; Bortoluzzi, Adailton J.; Assumpção, Aline M. C.; Vencato, Ivo; Machado, Sergio P.; Drechsel, Sueli M.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1005 - 1011
• a: 9.842 ± 0.002 Å
• b: 11.488 ± 0.002 Å
• c: 14.481 ± 0.003 Å
• α: 72.2 ± 0.03°
• β: 82.11 ± 0.03°
• γ: 70.42 ± 0.03°
• Cell volume: 1467.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1391
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No