Information card for entry 7155826

Structure parameters

• Formula: C33 H52 N4 O2
• Calculated formula: C33 H52 N4 O2
• SMILES: c1ccc(cc1C([O-])=Nc1[nH]c2c(n1)cc(c(c2)C)C)OC.[N+](CCCC)(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: 47.563 ± 0.003 Å
• b: 7.5976 ± 0.0004 Å
• c: 17.5514 ± 0.0008 Å
• α: 90°
• β: 94.075 ± 0.004°
• γ: 90°
• Cell volume: 6326.4 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No