Information card for entry 4132848

Structure parameters

• Formula: C42 H30 N2 S3
• Calculated formula: C42 H30 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: 13.511 ± 0.003 Å
• b: 27.674 ± 0.006 Å
• c: 14.945 ± 0.003 Å
• α: 90°
• β: 115.79 ± 0.03°
• γ: 90°
• Cell volume: 5031 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1368
• Residual factor for significantly intense reflections: 0.1272
• Weighted residual factors for significantly intense reflections: 0.3594
• Weighted residual factors for all reflections included in the refinement: 0.3649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.6525 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No