Information card for entry 7241495

Structure parameters

• Formula: C13 H11 N7 O6 S3
• Calculated formula: C13 H11 N7 O6 S3
• SMILES: S=C1NC(=S)NC(=S)N1.O=n1ccc(N(=O)=O)cc1.O=n1ccc(N(=O)=O)cc1
• Title of publication: The role of sulfur interactions in crystal architecture: experimental and quantum theoretical studies on hydrogen, halogen, and chalcogen bonds in trithiocyanuric acid‒pyridine N-oxide co-crystals
• Authors of publication: Wzgarda-Raj, Kinga; Palusiak, Marcin; Wojtulewski, Sławomir; Rybarczyk-Pirek, Agnieszka J.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 324 - 334
• a: 17.0067 ± 0.0003 Å
• b: 4.5591 ± 0.0001 Å
• c: 24.5193 ± 0.0003 Å
• α: 90°
• β: 108.58 ± 0.002°
• γ: 90°
• Cell volume: 1802.02 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0281
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No