Information card for entry 4511848

Structure parameters

• Chemical name: Trithiocyanuric acid+1,2-bis(4-pyridyl)ethane
• Formula: C18 H18 N8 S6
• Calculated formula: C18 H18 N8 S6
• SMILES: c1cc(ccn1)CCc1ccncc1.C1(=S)NC(=S)NC(=S)N1.C1(=S)NC(=S)NC(=S)N1
• 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: 7.084 ± 0.001 Å
• b: 10.356 ± 0.001 Å
• c: 11.362 ± 0.001 Å
• α: 66.83 ± 0.01°
• β: 85.04 ± 0.01°
• γ: 78.22 ± 0.01°
• Cell volume: 750.15 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0925
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2781
• Weighted residual factors for all reflections included in the refinement: 0.2919
• Goodness-of-fit parameter for all reflections included in the refinement: 2.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No