Information card for entry 7248557

Structure parameters

• Formula: C12 H14 N2 O2 S2
• Calculated formula: C12 H14 N2 O2 S2
• SMILES: S=C(SCc1ccc(N(=O)=O)cc1)N1CCCC1
• Title of publication: Variable non-covalent interactions in the crystals of a series of 4-Y-benzyl pyrrolidine-1-carbodithioates: Y = Cl, Br, I, Me and NO2
• Authors of publication: Yeo, Chien Ing; Kwong, Huey Chong; Tan, Sang Loon; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 20
• Pages of publication: 2711 - 2722
• a: 13.9471 ± 0.0005 Å
• b: 11.0713 ± 0.0003 Å
• c: 8.2857 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1279.42 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No