Information card for entry 2226065

Structure parameters

• Common name: Lansoprazole intermediate‒chloranilic acid (2:1)
• Chemical name: Bis(2-{[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfanyl}- 1<i>H</i>,3<i>H</i>^+^-benzimidazolium) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate
• Formula: C38 H30 Cl2 F6 N6 O6 S2
• Calculated formula: C38 H30 Cl2 F6 N6 O6 S2
• Title of publication: Bis(2-{[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methylsulfanyl}-1<i>H</i>,3<i>H</i>^+^-benzimidazolium) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate
• Authors of publication: Hakim Al-arique, Q. N. M.; Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1507 - o1508
• a: 9.48575 ± 0.00008 Å
• b: 23.6316 ± 0.0002 Å
• c: 17.86775 ± 0.00015 Å
• α: 90°
• β: 100.206 ± 0.0009°
• γ: 90°
• Cell volume: 3941.91 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes