Information card for entry 2008762

Structure parameters

• Common name: 4-phenyl-1,2,3,5-dithiadiazolylium chloride
• Chemical name: 4-phenyl-1,2,3,5-dithiadiazolylium chloride
• Formula: C7.5 H6 Cl2 N2 S2
• Calculated formula: C7.5 H6 Cl2 N2 S2
• SMILES: C(Cl)Cl.N1C(c2ccccc2)=[N+]=S=S=1.[Cl-]
• Title of publication: A dithiadiazolylium chloride salt from the reaction of 4-phenyl-1,2,3,5-dithiadiazolyl with gold(I) chloride
• Authors of publication: Smith, J. Nicholas B.; Rawson, Jeremy M.; Davies, John E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1330 - 1332
• a: 25.119 ± 0.003 Å
• b: 11.104 ± 0.004 Å
• c: 7.57 ± 0.003 Å
• α: 90°
• β: 103.53 ± 0.02°
• γ: 90°
• Cell volume: 2052.8 ± 1.1 ų
• Cell temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.115
• Weighted residual factors for significantly intense reflections: 0.102
• Goodness-of-fit parameter for all reflections: 1.082
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No