Information card for entry 4511847

Structure parameters

• Chemical name: Trithiocyanuric acid+1,7-phenanthroline
• Formula: C15 H11 N5 S3
• Calculated formula: C15 H11 N5 S3
• SMILES: S=C1NC(=S)NC(=S)N1.n1c2c3cccnc3ccc2ccc1
• 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: 15.61 ± 0.001 Å
• b: 13.199 ± 0.001 Å
• c: 7.945 ± 0.001 Å
• α: 90°
• β: 102.78 ± 0.01°
• γ: 90°
• Cell volume: 1596.4 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No