Information card for entry 7127030

Structure parameters

• Formula: C48 H70 Br1.08 Cl4.92 Fe2 N2 O15
• Calculated formula: C48 H68 Br1.08 Cl4.92 Fe2 N2 O15
• 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: 20.2837 ± 0.0008 Å
• b: 21.7936 ± 0.0007 Å
• c: 14.4042 ± 0.0006 Å
• α: 90°
• β: 108.042 ± 0.004°
• γ: 90°
• Cell volume: 6054.4 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1758
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.2207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No