Information card for entry 7127031

Structure parameters

• Formula: C42 H56 Br2.12 Cl3.88 Fe2 N2 O12
• Calculated formula: C42 H56 Br2.1178 Cl3.8822 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: 10.8837 ± 0.001 Å
• b: 20.7386 ± 0.0013 Å
• c: 12.3417 ± 0.0011 Å
• α: 90°
• β: 101.41 ± 0.009°
• γ: 90°
• Cell volume: 2730.6 ± 0.4 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: 0.1544
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.2087
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No