Information card for entry 4134612

Structure parameters

• Formula: C178 H179 F72 N24 O0.5 S6 Se6
• Calculated formula: C178 H179 F72 N24 O0.5 S6 Se6
• Title of publication: A Selenourea-Thiourea Brønsted Acid Catalyst Facilitates Asymmetric Conjugate Additions of Amines to α,β-Unsaturated Esters.
• Authors of publication: Lin, Yingfu; Hirschi, William J.; Kunadia, Anuj; Paul, Anirudra; Ghiviriga, Ion; Abboud, Khalil A.; Karugu, Rachael W.; Vetticatt, Mathew J.; Hirschi, Jennifer S.; Seidel, Daniel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 12
• Pages of publication: 5627 - 5635
• a: 21.493 ± 0.006 Å
• b: 29.212 ± 0.008 Å
• c: 36.334 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22812 ± 11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1539
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No