Information card for entry 4326058

Structure parameters

• Formula: C28 H24 Cl7 Fe I4 N4 O6
• Calculated formula: C28 H24 Cl7 Fe I4 N4 O6
• SMILES: Ic1cc2C[NH]3[Fe]45([n]6ccccc6C3)(Oc2c(I)c1)[n]1ccccc1C[NH]4Cc1cc(I)cc(I)c1O5.Cl(=O)(=O)(=O)[O-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Modeling the Geometric, Electronic, and Redox Properties of Iron(III)-Containing Amphiphiles with Asymmetric [NN'O] Headgroups
• Authors of publication: Rajendra Shakya; Marco M. Allard; Mara Johann; Mary Jane Heeg; Eva Rentschler; Jason M. Shearer; Bruce R. McGarvey; Cláudio N. Verani
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8356 - 8366
• a: 10.0197 ± 0.0003 Å
• b: 13.2289 ± 0.0003 Å
• c: 16.1597 ± 0.0004 Å
• α: 103.714 ± 0.001°
• β: 103.229 ± 0.001°
• γ: 101.818 ± 0.001°
• Cell volume: 1948.2 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No