Information card for entry 4022619

Structure parameters

• Formula: C10 H13 N3 O2 S
• Calculated formula: C10 H13 N3 O2 S
• Title of publication: Janus-AT Bases: Synthesis, Self-Assembly, and Solid State Structures
• Authors of publication: Ali Asadi; Brian O. Patrick; David M. Perrin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 466 - 475
• a: 7.0091 ± 0.0006 Å
• b: 20.9279 ± 0.0019 Å
• c: 7.8304 ± 0.0006 Å
• α: 90°
• β: 103.635 ± 0.003°
• γ: 90°
• Cell volume: 1116.24 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No