Information card for entry 1567487

Structure parameters

• Formula: C16 H17 N O2 S2
• Calculated formula: C16 H17 N O2 S2
• Title of publication: Interrogating the thionium hydrogen bond as a noncovalent stereocontrolling interaction in chiral phosphate catalysis
• Authors of publication: Lai, Junshan; Reid, Jolene P.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 37
• Pages of publication: 11065 - 11073
• a: 6.2635 ± 0.0005 Å
• b: 11.4411 ± 0.001 Å
• c: 20.8675 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1495.4 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0294
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No