Information card for entry 1540427

Structure parameters

• Formula: C78 H96 Cl16 Fe2 N8 O18
• Calculated formula: C78 H96 Cl16 Fe2 N8 O18
• 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: 31.467 ± 0.005 Å
• b: 9.589 ± 0.005 Å
• c: 30.77 ± 0.005 Å
• α: 90°
• β: 91.556 ± 0.005°
• γ: 90°
• Cell volume: 9281 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No