Information card for entry 7062114

Structure parameters

• Formula: C13 H15 N7 O4 S
• Calculated formula: C13 H15 N7 O4 S
• Title of publication: Non-aromatic azolo[5,1-c][1,2,4]triazines: a pot, atom and step economic (PASE) synthesis, mechanistic insight and fluorescence properties
• Authors of publication: Sadchikova, Elena V.; Beliaev, Nikolai A.; Alexeeva, Daria L.; Safronov, Nikita E.; Belskaya, Nataliya P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 46
• Pages of publication: 22171 - 22184
• a: 18.226 ± 0.003 Å
• b: 12.3104 ± 0.0011 Å
• c: 7.2437 ± 0.0011 Å
• α: 90°
• β: 98.275 ± 0.016°
• γ: 90°
• Cell volume: 1608.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1045
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No