Information card for entry 7127040

Structure parameters

• Formula: C42 H56 Cl3.49 F2.51 Fe2 N2 O12
• Calculated formula: C42 H56 Cl3.4904 F2.5096 Fe2 N2 O12
• Title of publication: Fine tuning of intra-lattice electron transfers through site doping in tetraoxolene-bridged iron honeycomb layers.
• Authors of publication: Sekine, Yoshihiro; Chen, Jian; Eguchi, Naoki; Miyasaka, Hitoshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 74
• Pages of publication: 10867 - 10870
• a: 10.4272 ± 0.0005 Å
• b: 21.1795 ± 0.0009 Å
• c: 12.1426 ± 0.0004 Å
• α: 90°
• β: 101.168 ± 0.004°
• γ: 90°
• Cell volume: 2630.83 ± 0.19 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No