Information card for entry 1507315

Structure parameters

• Common name: methylene[1,2,3,4,5,6,7]-heptathiocane
• Formula: C6 H11 N S7
• Calculated formula: C6 H11 N S7
• SMILES: S1SSSSSSC1=CN(CC)CC
• Title of publication: Unprecedented conversion of triethylamine and disulfur dichloride into a thienopentathiepin and a heptathiocane.
• Authors of publication: Konstantinova, Lidia S.; Rakitin, Oleg A.; Rees, Charles W.; Souvorova, Ljudmila I.; Golovanov, Denis G.; Lyssenko, Konstantin A.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 1939 - 1942
• a: 12.099 ± 0.002 Å
• b: 7.654 ± 0.0015 Å
• c: 14.849 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1375.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No