Information card for entry 7247001

Structure parameters

• Common name: thiadiazol
• Chemical name: '2,3-diphenyl-1,3,4-thiadiazol-3-ium-5-thiolate'
• Formula: C14 H10 N2 S2
• Calculated formula: C14 H10 N2 S2
• Title of publication: Mesoionic compounds: the role of intermolecular interactions in their crystalline design
• Authors of publication: Lima, Priscila S. V.; Weimer, Gustavo H.; Oliveira, Leonardo P.; Souza, Helivaldo D. S.; Fiss, Gabriela F.; Bonacorso, Helio G.; Martins, Marcos A. P.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 35
• Pages of publication: 4976 - 4991
• a: 8.7734 ± 0.0003 Å
• b: 10.412 ± 0.0003 Å
• c: 14.03 ± 0.0005 Å
• α: 90°
• β: 97.502 ± 0.001°
• γ: 90°
• Cell volume: 1270.65 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No