Information card for entry 7223595

Structure parameters

• Formula: C36 H72 Cl18 Fe4 N6 O12
• Calculated formula: C36 H72 Cl18 Fe4 N6 O12
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.C1C[N]2(C)CCO[Fe]3452[N](CC[O]4[Fe]24([O]13)([O]1CC[N]3(C)CCO[Fe]6713[N](CC[O]26)(C)CCO7)[O]1CC[N]2(C)CCO[Fe]3612[N](CCO6)(C)CC[O]43)(C)CCO5
• Title of publication: Structural isomers of iron(III) N-methyl diethanolaminate as sol-gel precursors for iron-based oxide nanomaterials
• Authors of publication: Mishra, Shashank; Jeanneau, Erwann; Rolland, Marc; Daniele, Stephane
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.3859 ± 0.0002 Å
• b: 13.7637 ± 0.00029 Å
• c: 22.7538 ± 0.0004 Å
• α: 87.8178 ± 0.001°
• β: 80.2066 ± 0.0011°
• γ: 76.4053 ± 0.0011°
• Cell volume: 3415.38 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1396
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1532
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No