Information card for entry 2206670

Structure parameters

• Common name: bis(benzylthio)maleonitrile
• Chemical name: Bis(benzylsulfanyl)maleonitrile
• Formula: C18 H14 N2 S2
• Calculated formula: C18 H14 N2 S2
• SMILES: S(/C(=C(\SCc1ccccc1)C#N)C#N)Cc1ccccc1
• Title of publication: Bis(benzylsulfanyl)maleonitrile
• Authors of publication: Backiel, Stanley; Bajrami, Besnik; Hunter, Allen D.; Zeller, Matthias; Lesley, M. J. Gerald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2817 - o2819
• a: 18.1665 ± 0.0013 Å
• b: 11.0409 ± 0.0008 Å
• c: 32.197 ± 0.002 Å
• α: 90°
• β: 90.138 ± 0.001°
• γ: 90°
• Cell volume: 6457.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0378
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes