Information card for entry 7241217

Structure parameters

• Formula: C21 H14 Br N S2
• Calculated formula: C21 H14 Br N S2
• SMILES: Brc1ccc(cc1)S/C=C(c1ccc(cc1)c1ccccc1)/SC#N
• Title of publication: Regio- and stereoselective thiocyanatothiolation of alkynes and alkenes by using NH4SCN and N-thiosuccinimides
• Authors of publication: Qi, Liang; Liu, Shiwen; Xiao, Linxia
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 55
• Pages of publication: 33450 - 33454
• a: 9.4365 ± 0.0005 Å
• b: 9.6809 ± 0.0007 Å
• c: 20.5558 ± 0.0011 Å
• α: 89.393 ± 0.003°
• β: 88.231 ± 0.003°
• γ: 74.156 ± 0.003°
• Cell volume: 1805.64 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No