Information card for entry 4022621

Structure parameters

• Formula: C14 H20 N4 O4 S
• Calculated formula: C14 H20 N4 O4 S
• SMILES: C1(=O)N(c2c(C(=O)N1)c([nH]c(=S)c2)N)CCCCCC.OC=O
• 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: 27.312 ± 0.002 Å
• b: 8.6717 ± 0.0005 Å
• c: 15.2589 ± 0.0008 Å
• α: 90°
• β: 113.221 ± 0.001°
• γ: 90°
• Cell volume: 3321.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No