Information card for entry 2211196

Structure parameters

• Common name: Carbendazim napsylate
• Chemical name: 2-(methoxycarbonylamino)benzimidazolium naphthalene-1-sulfonate
• Formula: C19 H17 N3 O5 S
• Calculated formula: C19 H17 N3 O5 S
• SMILES: S(=O)(=O)([O-])c1cc2ccccc2cc1.O(C)C(=O)Nc1[nH]c2ccccc2[nH+]1
• Title of publication: The napsylate salt of carbendazim: 2-(methoxycarbonylamino)benzimidazolium naphthalene-1-sulfonate
• Authors of publication: Sepassi, Kia; Nichol, Gary S.; Yalkowsky, Samuel H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5172 - o5173
• a: 7.696 ± 0.003 Å
• b: 14.729 ± 0.006 Å
• c: 16.061 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1820.6 ± 1.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes