Information card for entry 2311220

Structure parameters

• Chemical name: Bis(2-amino-5-benzyl-3-ethoxycarbonyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium) bis(4-methoxyphenyl)diphosphonate
• Formula: C48 H56 N4 O11 P2 S2
• Calculated formula: C48 H56 N4 O11 P2 S2
• Title of publication: Bis(2-amino-5-benzyl-3-eth-oxy-carbonyl-4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-5-ium) bis-(4-meth-oxy-phen-yl)di-phos-phon-ate.
• Authors of publication: Akkurt, Mehmet; Mague, Joel T.; Mohamed, Shaaban K.; Younes, Sabry H. H.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 3
• Pages of publication: o348 - 9
• a: 14.942 ± 0.0009 Å
• b: 10.8718 ± 0.0007 Å
• c: 16.0773 ± 0.001 Å
• α: 90°
• β: 114.327 ± 0.0008°
• γ: 90°
• Cell volume: 2379.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No