Information card for entry 7226723

Structure parameters

• Formula: C6 H8 N2 S
• Calculated formula: C6 H8 N2 S
• SMILES: C1(=C(CCCS1)C#N)N
• Title of publication: Mild synthesis of mercaptonitriles from vinyl nitriles and their cyclization reactions
• Authors of publication: Opris, Dorina; Caspari, Philip; Nueesch, Frank; Neels, Antonia
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 15.704 ± 0.0008 Å
• b: 7.7645 ± 0.0004 Å
• c: 15.7661 ± 0.0009 Å
• α: 90°
• β: 133.64 ± 0.003°
• γ: 90°
• Cell volume: 1391.24 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No