Information card for entry 7155824

Structure parameters

• Formula: C50 H69 N7 O2 S2
• Calculated formula: C50 H69 N7 O2 S2
• SMILES: c1c(c(cc2c1nc([nH]2)N=C([S-])c1cccc(c1)OC)C)C.c1c(c(cc2c1NC(N2)=NC(=S)c1cccc(c1)OC)C)C.CCCC[N+](CCCC)(CCCC)CCCC
• Title of publication: Insight into the Deprotonation at the Half-Equivalence for (Thio)Amido-Benzimidazoles in the Presence of Anions
• Authors of publication: Koeller, Sylvain; Lescure, Marie-Helene; Davies, Clotilde; Desvergne, Jean-Pierre; massip, Stéphane; Bibal, Brigitte
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 21.9302 ± 0.0015 Å
• b: 8.3467 ± 0.0006 Å
• c: 26.7797 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4901.9 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No