Information card for entry 4511846

Structure parameters

• Chemical name: Trithiocyanuric acid+1,7-phenonthroline
• Formula: C18 H14 N8 S6
• Calculated formula: C18 H14 N8 S6
• SMILES: S=C1NC(=S)NC(=S)N1.S=C1NC(=S)NC(=S)N1.n1c2c(ccc1)ccc1ncccc21
• Title of publication: Preparation of Multiple Cocrystals of Trithiocyanuric Acid with Some N-Donor Compounds
• Authors of publication: Nagarajan, V.; Pedireddi, Venkateswara Rao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4803
• a: 4.369 ± 0.001 Å
• b: 29.078 ± 0.006 Å
• c: 9.186 ± 0.002 Å
• α: 90°
• β: 102.27 ± 0.01°
• γ: 90°
• Cell volume: 1140.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No