Information card for entry 4326059

Structure parameters

• Formula: C27 H24 Cl7 Fe N4 O6
• Calculated formula: C27 H24 Cl7 Fe N4 O6
• SMILES: [Fe]1234([n]5ccccc5C[NH]1Cc1cc(cc(c1O2)Cl)Cl)[n]1ccccc1C[NH]3Cc1cc(cc(c1O4)Cl)Cl.Cl(=O)(=O)(=O)[O-].C(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: 12.0275 ± 0.0005 Å
• b: 17.5329 ± 0.0006 Å
• c: 16.2589 ± 0.0006 Å
• α: 90°
• β: 106.18 ± 0.002°
• γ: 90°
• Cell volume: 3292.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1543
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No