Information card for entry 7241493

Structure parameters

• Formula: C11 H12 Br N7 O2 S6
• Calculated formula: C11 H12 Br N7 O2 S6
• SMILES: Brc1cn(=O)ccc1.S=C1NC(=S)NC(=S)N1.S=C1NC(=S)NC(=S)N1.O
• 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: 6.976 ± 0.0002 Å
• b: 11.2345 ± 0.0002 Å
• c: 26.3305 ± 0.0005 Å
• α: 80.082 ± 0.002°
• β: 85.993 ± 0.002°
• γ: 80.258 ± 0.002°
• Cell volume: 2001.65 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No