Information card for entry 4132849

Structure parameters

• Formula: C42 H30 N2 S3
• Calculated formula: C42 H31 N2 S3
• 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: 12.841 ± 0.003 Å
• b: 13.475 ± 0.003 Å
• c: 13.87 ± 0.003 Å
• α: 90.48 ± 0.03°
• β: 109.93 ± 0.03°
• γ: 96.86 ± 0.03°
• Cell volume: 2237 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2683
• Weighted residual factors for all reflections included in the refinement: 0.2692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.6525 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No