Information card for entry 4024523

Structure parameters

• Formula: C17 H14 N2 S2
• Calculated formula: C17 H14 N2 S2
• SMILES: c1ccccc1N1CCN2C1=S=C(C2=S)c1ccccc1
• Title of publication: Thionation of Mesoionics with Isothiocyanates: Evidence Supporting a Four-Step Domino Process and Ruling Out a [2 + 2] Mechanism
• Authors of publication: David Cantillo; Martín Ávalos; Reyes Babiano; Pedro Cintas; José L. Jiménez; Mark E. Light; Juan C. Palacios
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3698 - 3705
• a: 7.5972 ± 0.0001 Å
• b: 30.8725 ± 0.0006 Å
• c: 12.6752 ± 0.0002 Å
• α: 90°
• β: 103.548 ± 0.001°
• γ: 90°
• Cell volume: 2890.17 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1073
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No