Information card for entry 2008041

Structure parameters

• Common name: thiabendazole nitrate
• Chemical name: [4-(2-benzimidazolyl)thiazole]nitrate
• Formula: C10 H8 N4 O3 S
• Calculated formula: C10 H8 N4 O3 S
• SMILES: s1cc(nc1)C1=[NH+]c2c(N1)cccc2.O=N(=O)[O-]
• Title of publication: Thiabendazolium Nitrate, an Anthelmintic Compound
• Authors of publication: Murugesan, Somasundaram; Prabakaran, Ponraj; Thomas Muthiah, Packianathan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1905 - 1907
• a: 4.8509 ± 0.0015 Å
• b: 14.0214 ± 0.0012 Å
• c: 16.671 ± 0.003 Å
• α: 90°
• β: 97.43 ± 0.02°
• γ: 90°
• Cell volume: 1124.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.049
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections: 1.15
• Goodness-of-fit parameter for significantly intense reflections: 1.213
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No