Information card for entry 7241494

Structure parameters

• Formula: C13 H11 N5 O2 S5
• Calculated formula: C13 H11 N5 O2 S5
• SMILES: S(Sc1n(=O)cccc1)c1n(=O)cccc1.S=C1NC(=S)NC(=S)N1
• 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: 9.325 ± 0.0003 Å
• b: 9.4506 ± 0.0004 Å
• c: 11.092 ± 0.0004 Å
• α: 108.119 ± 0.003°
• β: 91.734 ± 0.003°
• γ: 112.132 ± 0.004°
• Cell volume: 848.43 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No