Information card for entry 1519116

Structure parameters

• Formula: C48 H30 N12 S6
• Calculated formula: C48 H30 N12 S6
• SMILES: [s+]1c(sc(c1C)C)SC.[s+]1c(c(sc1SC)C)C.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.N#CC(C#N)=C1C=CC(=C(C#N)C#N)C=C1.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N
• Title of publication: 90MZ09 - [C6H9S3][C12H4N4]1.5
• Authors of publication: Bryce, Martin R.; Mazid, Muhammed A.; Hursthouse, Michael B.; Lamond, Steven J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1990
• Pages of publication: 1046
• a: 8.64 ± 0.001 Å
• b: 9.94 ± 0.003 Å
• c: 14.473 ± 0.005 Å
• α: 72.98 ± 0.05°
• β: 80.27 ± 0.02°
• γ: 73.73 ± 0.03°
• Cell volume: 1135.8 ± 0.6 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: 0.0593
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.2185
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.504
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No