Information card for entry 2241376

Structure parameters

• Chemical name: (4-Methoxyphenyl)[(4-methoxyphenyl)phosphonato]dioxidophosphate(1-) 2-amino-6-benzyl-3-ethoxycarbonyl-4,5,6,7-tetrahydrothieno[2,3-<i>c</i>]pyridin-6-ium
• Formula: C31 H36 N2 O9 P2 S
• Calculated formula: C31 H36 N2 O9 P2 S
• Title of publication: Crystal structure of (4-methoxyphenyl)[(4-methoxyphenyl)phosphonato]dioxidophosphate(1{-}) 2-amino-6-benzyl-3-ethoxycarbonyl-4,5,6,7-tetrahydrothieno[2,3-<i>c</i>]pyridin-6-ium
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Younes, Sabry H. H.; Ahmed, Essam K.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o997 - o998
• a: 12.443 ± 0.002 Å
• b: 15.194 ± 0.003 Å
• c: 17.856 ± 0.003 Å
• α: 107.099 ± 0.002°
• β: 90.376 ± 0.002°
• γ: 96.899 ± 0.002°
• Cell volume: 3200.1 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1392
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes