Information card for entry 4518745

Structure parameters

• Formula: C40 H36 D12 N6 O6 S4
• Calculated formula: C40 H36 D12 N6 O6 S4
• SMILES: S1c2nc(cc(c2[C@]2(N)N(c3ccc(OCC)cc3)C(=O)[C@]34Sc5nc(cc(c5[C@@]4(N(C(=O)[C@@]123)c1ccc(OCC)cc1)N)C)C)C)C.S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H].S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H].S1c2nc(cc(c2[C@@]2(N)N(c3ccc(OCC)cc3)C(=O)[C@@]34Sc5nc(cc(c5[C@]4(N(C(=O)[C@]123)c1ccc(OCC)cc1)N)C)C)C)C.S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H].S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• Title of publication: Unusual Oxidative Dimerization in the 3-Aminothieno[2,3-b]pyridine-2-carboxamide Series
• Authors of publication: Stroganova, Tatyana A.; Vasilin, Vladimir K.; Dotsenko, Victor V.; Aksenov, Nicolai A.; Morozov, Pavel G.; Vassiliev, Pavel M.; Volynkin, Vitaly A.; Krapivin, Gennady D.
• Journal of publication: ACS Omega
• Year of publication: 2021
• a: 11.0531 ± 0.0003 Å
• b: 12.6868 ± 0.0003 Å
• c: 16.6049 ± 0.0005 Å
• α: 75.757 ± 0.002°
• β: 83.114 ± 0.002°
• γ: 66.615 ± 0.003°
• Cell volume: 2070.87 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0536
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No