Information card for entry 7155821

Structure parameters

• Formula: C33 H52 N4 O S
• Calculated formula: C33 H52 N4 O S
• SMILES: c1c(c(cc2c1nc([nH]2)N=C([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: 46.4589 ± 0.0008 Å
• b: 7.7649 ± 0.0001 Å
• c: 18.0818 ± 0.0013 Å
• α: 90°
• β: 93.435 ± 0.007°
• γ: 90°
• Cell volume: 6511.3 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No