Information card for entry 4023509

Structure parameters

• Chemical name: 5,11-dimethyldibenzo[b,f][1,5]diazocine-6,12(5H,11H)-dithione toluene 2:1 solvate
• Formula: C39 H36 N4 S4
• Calculated formula: C39 H36 N4 S4
• 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: 8.5694 ± 0.0008 Å
• b: 9.811 ± 0.002 Å
• c: 11.707 ± 0.002 Å
• α: 107.36 ± 0.02°
• β: 95.12 ± 0.01°
• γ: 101.21 ± 0.02°
• Cell volume: 910 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No