Information card for entry 7213129

Structure parameters

• Formula: C8 H5 Cl2 N O2 S4
• Calculated formula: C8 H5 Cl2 N O2 S4
• SMILES: S1C(=C(C(=O)S1)N(C1C(=O)SSC=1Cl)CC)Cl
• Title of publication: Conversion of N-alkyldiisopropylamines into N,N-bis(5-chloro-3-oxo[1,2]dithiol-4-yl)amines
• Authors of publication: Barriga, Susana; Konstantinova, Lidia S.; Marcos, Carlos F.; Rakitin, Oleg A.; Rees, Charles W.; Torroba, Tomás; White, Andrew J. P.; Williams, David J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 16
• Pages of publication: 2237
• a: 7.814 ± 0.002 Å
• b: 8.2112 ± 0.0006 Å
• c: 10.115 ± 0.002 Å
• α: 86.496 ± 0.012°
• β: 88.77 ± 0.02°
• γ: 85.463 ± 0.012°
• Cell volume: 645.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections: 0.141
• Weighted residual factors for significantly intense reflections: 0.1279
• Goodness-of-fit parameter for all reflections: 1.088
• Goodness-of-fit parameter for significantly intense reflections: 1.125
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No