Information card for entry 2242457

Structure parameters

• Chemical name: 2-[2-(3-Nitrobenzenesulfonyl)hydrazinyl]-1,3-benzothiazol-3-ium; 3-nitrobenzenesulfonate
• Formula: C19 H15 N5 O9 S3
• Calculated formula: C19 H15 N5 O9 S3
• SMILES: c12ccccc1[nH+]c(s2)NNS(=O)(=O)c1cccc(c1)N(=O)=O.c1(cc(ccc1)N(=O)=O)S(=O)(=O)[O-]
• Title of publication: Expected and unexpected products of reactions of 2-hydrazinylbenzothiazole with 3-nitrobenzenesulfonyl chloride in different solvents
• Authors of publication: Morscher, Alexandra; de Souza, Marcus V. N.; Wardell, James L.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 673 - 677
• a: 10.0399 ± 0.0005 Å
• b: 10.7585 ± 0.0004 Å
• c: 11.3372 ± 0.0006 Å
• α: 85.607 ± 0.004°
• β: 71.369 ± 0.005°
• γ: 77.115 ± 0.004°
• Cell volume: 1131.17 ± 0.1 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: 0.0312
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes