Information card for entry 4326060

Structure parameters

• Formula: C30 H34 Br4 Fe2 N4 O6
• Calculated formula: C30 H34 Br4 Fe2 N4 O6
• SMILES: c12c(cc(cc1C[NH]1[Fe]3(O2)(OC)([n]2c(C1)cccc2)[O](C)[Fe]12([NH](Cc4c(c(cc(c4)Br)Br)O2)Cc2[n]1cccc2)(OC)[O]3C)Br)Br
• 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: 8.1851 ± 0.0012 Å
• b: 8.4501 ± 0.0013 Å
• c: 13.627 ± 0.002 Å
• α: 86.442 ± 0.005°
• β: 84.862 ± 0.005°
• γ: 64 ± 0.005°
• Cell volume: 843.4 ± 0.2 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: 0.0992
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No