Information card for entry 7127400

Structure parameters

• Formula: C5 H20 N10 S5
• Calculated formula: C5 H20 N10 S5
• SMILES: S=C(N)N.S=C(N)N.S=C(N)N.S=C(N)N.[S-]C#N.[NH4+]
• Title of publication: Photoredox chemistry in the synthesis of 2-aminoazoles implicated in prebiotic nucleic acid synthesis.
• Authors of publication: Liu, Ziwei; Wu, Long-Fei; Bond, Andrew D.; Sutherland, John D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 88
• Pages of publication: 13563 - 13566
• a: 10.5332 ± 0.0005 Å
• b: 21.0945 ± 0.0008 Å
• c: 8.1916 ± 0.0003 Å
• α: 90°
• β: 94.7245 ± 0.0013°
• γ: 90°
• Cell volume: 1813.93 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No