Information card for entry 7240310

Structure parameters

• Formula: C13 H14 N2 O S
• Calculated formula: C13 H14 N2 O S
• Title of publication: Visible-light-promoted oxidative desulphurisation: a strategy for the preparation of unsymmetrical ureas from isothiocyanates and amines using molecular oxygen
• Authors of publication: Gan, Ziyu; Li, Guoqing; Yan, Qiuli; Deng, Weiseng; Jiang, Yuan-Ye; Yang, Daoshan
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 9
• Pages of publication: 2956 - 2962
• a: 6.7032 ± 0.0006 Å
• b: 8.5139 ± 0.0009 Å
• c: 22.447 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1281.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No