Information card for entry 4132847

Structure parameters

• Formula: C94 H83 Cl17 N4 O S6
• Calculated formula: C94 H83 Cl17 N4 O 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: 12.5497 ± 0.0017 Å
• b: 16.7205 ± 0.0017 Å
• c: 49.892 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10469 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2229
• Residual factor for significantly intense reflections: 0.1417
• Weighted residual factors for significantly intense reflections: 0.2946
• Weighted residual factors for all reflections included in the refinement: 0.3695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No