Information card for entry 4132850

Structure parameters

• Formula: C84 H63 I3 N4 S6
• Calculated formula: C84 H63 I3 N4 S6
• Title of publication: Proton-Coupled Redox Switching in an Annulated π-Extended Core-Modified Octaphyrin.
• Authors of publication: Sarma, Tridib; Kim, Gakhyun; Sen, Sajal; Cha, Won-Young; Duan, Zhiming; Moore, Matthew D.; Lynch, Vincent M.; Zhang, Zhan; Kim, Dongho; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 38
• Pages of publication: 12111 - 12119
• a: 16.094 ± 0.003 Å
• b: 35.62 ± 0.007 Å
• c: 15.672 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8984 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1867
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.6525 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No