Information card for entry 4022620

Structure parameters

• Formula: C11 H13 N3 O2 S2
• Calculated formula: C11.98 H9.325 N3.5 O2 S2
• 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: 10.2805 ± 0.0005 Å
• b: 8.8859 ± 0.0004 Å
• c: 15.8645 ± 0.0006 Å
• α: 90°
• β: 91.645 ± 0.003°
• γ: 90°
• Cell volume: 1448.65 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No