Information card for entry 7226722

Structure parameters

• Formula: C16 H24 N4 S4
• Calculated formula: C16 H24 N4 S4
• SMILES: C1CSCCCC(=C(N)SCCSCCCC(=C(N)S1)C#N)C#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: 9.7678 ± 0.0007 Å
• b: 8.9291 ± 0.0005 Å
• c: 12.0069 ± 0.0008 Å
• α: 90°
• β: 109.007 ± 0.005°
• γ: 90°
• Cell volume: 990.12 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No