Information card for entry 7158233

Structure parameters

• Formula: C16 H17 N2 S2
• Calculated formula: C16 H18 N2 S2
• SMILES: S(c1ccc(/C=N/NCc2ccc(SC)cc2)cc1)C
• Title of publication: Ruthenium(ii)-catalysed 1,2-selective hydroboration of aldazines.
• Authors of publication: Pradhan, Subham; Thiyagarajan, Subramanian; Gunanathan, Chidambaram
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 33
• Pages of publication: 7147 - 7151
• a: 5.3374 ± 0.0001 Å
• b: 17.4593 ± 0.0002 Å
• c: 16.6786 ± 0.0002 Å
• α: 90°
• β: 93.097 ± 0.001°
• γ: 90°
• Cell volume: 1551.96 ± 0.04 ų
• Cell temperature: 246 ± 16 K
• Ambient diffraction temperature: 246 ± 16 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: 0.0373
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No