Information card for entry 2022301

Structure parameters

• Common name: Trithiocyanuric acid–4-methylbenzohydrazide (1/1)
• Chemical name: 1,3,5-Triazinane-2,4,6-trithione–4-methylbenzohydrazide (1/1)
• Formula: C11 H13 N5 O S3
• Calculated formula: C11 H13 N5 O S3
• SMILES: S=C1NC(=S)NC(=S)N1.O=C(NN)c1ccc(cc1)C
• Title of publication: Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms
• Authors of publication: Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka Justyna; Wojtulewski, Sławomir; Palusiak, Marcin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 49 - 55
• a: 24.5777 ± 0.0004 Å
• b: 8.9406 ± 0.0001 Å
• c: 13.3772 ± 0.0002 Å
• α: 90°
• β: 93.313 ± 0.002°
• γ: 90°
• Cell volume: 2934.59 ± 0.07 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: 0.0453
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1086
• 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: Yes