Information card for entry 4346295

Structure parameters

• Formula: C42 H41 Fe2 N3 O10
• Calculated formula: C42 H41 Fe2 N3 O10
• Title of publication: Experimental and Theoretical Investigations of Magnetic Exchange Pathways in Structurally Diverse Iron(III) Schiff-Base Complexes.
• Authors of publication: Herchel, Radovan; Nemec, Ivan; Machata, Marek; Trávníček, Zdeněk
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 17
• Pages of publication: 8625 - 8638
• a: 15.9573 ± 0.0013 Å
• b: 16.072 ± 0.0009 Å
• c: 16.0759 ± 0.001 Å
• α: 90°
• β: 109.343 ± 0.008°
• γ: 90°
• Cell volume: 3890.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No