Information card for entry 1567819

Structure parameters

• Formula: C44 H47 Mn N4 O S4
• Calculated formula: C44 H47 Mn N4 O S4
• Title of publication: Spin-state crossover in photo-catalyzed nitrile dihydroboration via Mn-thiolate cooperation
• Authors of publication: Elsby, Matthew R.; Oh, Changjin; Son, Mina; Kim, Scott Y. H.; Baik, Mu-Hyun; Baker, R. Tom
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 12550 - 12559
• a: 13.8594 ± 0.001 Å
• b: 19.0914 ± 0.0013 Å
• c: 16.2268 ± 0.0011 Å
• α: 90°
• β: 103 ± 0.002°
• γ: 90°
• Cell volume: 4183.5 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.05 K
• Number of distinct elements: 6
• 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: 0.0623
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No