Information card for entry 4326061

Structure parameters

• Formula: C30 H34 Fe2 I4 N4 O6
• Calculated formula: C30 H34 Fe2 I4 N4 O6
• SMILES: C1c2cc(cc(I)c2O[Fe]23(OC)([n]4ccccc4C[NH]12)[O](C)[Fe]12([n]4ccccc4C[NH]1Cc1cc(I)cc(I)c1O2)([O]3C)OC)I
• 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: 8.2018 ± 0.0003 Å
• b: 8.7957 ± 0.0003 Å
• c: 13.8773 ± 0.0005 Å
• α: 87.263 ± 0.002°
• β: 85.849 ± 0.002°
• γ: 63.458 ± 0.001°
• Cell volume: 893.12 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No