Information card for entry 7221635

Structure parameters

• Common name: 2,2'-disulfanediylbis(4,5,6,7,8,9-hexahydro-1H-cycloocta[b]pyrrole-3-carbonitrile)
• Chemical name: 2,2'-disulfanediylbis(4,5,6,7,8,9-hexahydro-1H-cycloocta[b]pyrrole-3-carbonitrile)
• Formula: C22 H26 N4 S2
• Calculated formula: C22 H26 N4 S2
• SMILES: S(c1c(c2c(CCCCCC2)[nH]1)C#N)Sc1c(c2c(CCCCCC2)[nH]1)C#N
• Title of publication: Interaction of 4-oxoalkane-1,1,2,2-tetracarbonitriles with Lawesson's reagent ‒ a new approach to the synthesis of 2,2'-disulfanediylbis(1H-pyrroles). The synthesis of photochromic diarylethene with disulfide bridge
• Authors of publication: Belikov, Mikhail Yu; Fedoseev, Sergey V.; Ievlev, Mikhail Yu; Ershov, Oleg V.; Tafeenko, Viktor
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.6655 ± 0.0003 Å
• b: 13.8908 ± 0.0006 Å
• c: 16.1834 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2172.81 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b n a
• Hall space group symbol: -P 2ac 2b
• Residual factor for all reflections: 0.1533
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No