Information card for entry 7131665

Structure parameters

• Chemical name: 2-(5,5-dimethyl-4,5-dihydrothiophen-3-yl)-1-methyl-1H-benzo[d]imidazole
• Formula: C14 N2 S
• Calculated formula: C14 N2 S
• SMILES: S1C(CC(c2n(c3c(n2)cccc3)C)=C1)(C)C
• Title of publication: Polysulfide synthesis <i>via</i> visible-light-induced heteroarene-migratory dithiosulfonylation reaction.
• Authors of publication: Wang, Baoxu; Hu, Zijing; Huang, Lu; Ren, Xiaorui; Gao, Qianwen; Wang, Xi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 47
• Pages of publication: 7247 - 7250
• a: 11.807 ± 0.004 Å
• b: 10.063 ± 0.003 Å
• c: 21.134 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2511 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.2314
• Weighted residual factors for all reflections included in the refinement: 0.2379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No