Information card for entry 1540428

Structure parameters

• Formula: C76 H92 Cl14 Fe4 N8
• Calculated formula: C76 H92 Cl14 Fe4 N8
• Title of publication: Oxidation triggers extensive conjugation and unusual stabilization of two di-heme dication diradical intermediates: role of bridging group for electronic communication
• Authors of publication: Sil, Debangsu; Dey, Soumyajit; Kumar, Amit; Bhowmik, Susovan; Rath, Sankar Prasad
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1212
• a: 15.165 ± 0.005 Å
• b: 18.236 ± 0.005 Å
• c: 15.623 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.044 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4209 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No