Information card for entry 1519602

Structure parameters

• Formula: C31 H17 Cl3 F4 N4 S6
• Calculated formula: C31 H17 Cl3 F4 N4 S6
• SMILES: ClC(Cl)Cl.S1SSSC2N(C(=S)N(C=2C2N(C(=S)N(C1=2)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1
• Title of publication: 1,3,8,10-Tetrakis-(4-fluoro-phenyl)-1,3,8,10-tetrahydro-4,5,6,7-tetrathia- 1,3,8,10-tetraaza-dicyclopenta[a,c]cyclooctene-2,9-dithione
• Authors of publication: Hursthouse, Michael B.; Huth, Susanne. L.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2004
• Pages of publication: 30
• a: 11.3216 ± 0.0003 Å
• b: 13.2873 ± 0.0006 Å
• c: 13.932 ± 0.0009 Å
• α: 110.438 ± 0.004°
• β: 98.073 ± 0.004°
• γ: 115.161 ± 0.004°
• Cell volume: 1671.26 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.669
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No