Information card for entry 2216867

Structure parameters

• Chemical name: Diethyl 5,5'-thiobis[2-amino-4-(4-fluorophenyl)-1-phenyl-1<i>H</i>-pyrrole-3- carboxylate]
• Formula: C38 H32 F2 N4 O4 S
• Calculated formula: C38 H32 F2 N4 O4 S
• SMILES: CCOC(=O)c1c(c2ccc(cc2)F)c(n(c1N)c1ccccc1)Sc1n(c2ccccc2)c(c(c1c1ccc(cc1)F)C(=O)OCC)N
• Title of publication: Diethyl 5,5'-thiobis[2-amino-4-(4-fluorophenyl)-1-phenyl-1<i>H</i>-pyrrole-3-carboxylate]
• Authors of publication: Ming Li; Guo-Rui Cao; Li-Rong Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o21 - o21
• a: 12.158 ± 0.003 Å
• b: 19.16 ± 0.004 Å
• c: 14.958 ± 0.003 Å
• α: 90°
• β: 106.944 ± 0.004°
• γ: 90°
• Cell volume: 3333.2 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes