Information card for entry 7150254

Structure parameters

• Common name: 6,8-Dichloro-7-methyl-7H-(1,2,3,4,5)pentathiepino(6,7- c)pyrrole
• Chemical name: 6,8-Dichloro-7-methyl-7H-[1,2,3,4,5]pentathiepino[6,7-c]pyrrole
• Formula: C5 H3 Cl2 N S5
• Calculated formula: C5 H3 Cl2 N S5
• SMILES: S1SSSSc2c1c(Cl)n(c2Cl)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: 8.7805 ± 0.0017 Å
• b: 9.1484 ± 0.0019 Å
• c: 13.906 ± 0.003 Å
• α: 79.21 ± 0.017°
• β: 87.892 ± 0.017°
• γ: 84.473 ± 0.016°
• Cell volume: 1092 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No