Information card for entry 4023508

Structure parameters

• Chemical name: 5,11-dimethyldibenzo[b,f][1,5]diazocine-6,12(5H,11H)-dithione bis-pentafluorophenol co-crystal
• Formula: C28 H16 F10 N2 O2 S2
• Calculated formula: C28 H16 F10 N2 O2 S2
• SMILES: c12c(C(=S)N(c3c(cccc3)C(=S)N1C)C)cccc2.c1(O)c(c(c(c(c1F)F)F)F)F.c1(c(c(c(c(c1F)F)F)F)F)O
• Title of publication: Enantiomeric Resolution of N,N'-Dimethyldithiodianthranilide through Diastereomeric Silver(I) Complex. Circular Dichroism Spectra, Racemization Barrier, and Molecular Self-Assembly
• Authors of publication: Teresa Olszewska; Maria Gdaniec; Tadeusz Połoński
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4859 - 4864
• a: 21.417 ± 0.003 Å
• b: 7.5864 ± 0.0008 Å
• c: 17.247 ± 0.002 Å
• α: 90°
• β: 95.493 ± 0.012°
• γ: 90°
• Cell volume: 2789.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No