Information card for entry 7127034

Structure parameters

• Formula: C48 H70 Br3.91 Cl2.09 Fe2 N2 O15
• Calculated formula: C48 H68 Br3.9102 Cl2.0898 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: 20.4745 ± 0.0006 Å
• b: 21.8256 ± 0.0005 Å
• c: 14.444 ± 0.0004 Å
• α: 90°
• β: 107.895 ± 0.003°
• γ: 90°
• Cell volume: 6142.3 ± 0.3 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: 0.0731
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No