Information card for entry 7053772

Structure parameters

• Formula: C15 H9 N9 S3
• Calculated formula: C15 H9 N9 S3
• SMILES: S(c1nc(Sc2cnccn2)nc(Sc2nccnc2)n1)c1nccnc1
• Title of publication: Intermolecular S⋯π interactions in crystalline sulfanyl-triazine derivatives
• Authors of publication: Wan, Chong-Qing; Han, Jie; Mak, Thomas C. W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 707
• a: 11.814 ± 0.003 Å
• b: 11.411 ± 0.003 Å
• c: 13.428 ± 0.003 Å
• α: 90°
• β: 99.29 ± 0.006°
• γ: 90°
• Cell volume: 1786.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1294
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No