Information card for entry 7150255

Structure parameters

• Common name: 6,8-Dichloro-7-t-butyl-7H-(1,2,3,4,5)pentathiepino(6,7- c)pyrrole
• Chemical name: 6,8-Dichloro-7-t-butyl-7H-[1,2,3,4,5]pentathiepino[6,7-c]pyrrole
• Formula: C8 H9 Cl2 N S5
• Calculated formula: C8 H9 Cl2 N S5
• SMILES: S1SSSSc2c1c(Cl)n(c2Cl)C(C)(C)C
• Title of publication: Direct synthesis of fused 1,2,3,4,5-pentathiepins.
• Authors of publication: Amelichev, Stanislav A.; Konstantinova, Lidia S.; Lyssenko, Konstantin A.; Rakitin, Oleg A.; Rees, Charles W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 19
• Pages of publication: 3496 - 3501
• a: 8.7306 ± 0.0012 Å
• b: 9.4354 ± 0.0013 Å
• c: 16.064 ± 0.002 Å
• α: 90°
• β: 93.761 ± 0.003°
• γ: 90°
• Cell volume: 1320.4 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No