Information card for entry 7058503

Structure parameters

• Formula: C20 H22 N6 O6 S2
• Calculated formula: C20 H22 N6 O6 S2
• Title of publication: Saccharin guanidination via facile three-component “two saccharins-one dialkylcyanamide” integration
• Authors of publication: Dubovtsev, Alexey Yu.; Ivanov, Daniil M.; Dabranskaya, Uladzislava; Bokach, Nadezhda A.; Kukushkin, Vadim Yu.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 27
• Pages of publication: 10685
• a: 7.869 ± 0.0005 Å
• b: 18.8106 ± 0.0012 Å
• c: 15.5694 ± 0.0012 Å
• α: 90°
• β: 99.693 ± 0.007°
• γ: 90°
• Cell volume: 2271.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No