Information card for entry 7052270

Structure parameters

• Formula: C29 H35 Cl3 N6 O2
• Calculated formula: C29 H35 Cl3 N6 O2
• SMILES: [nH]1c([nH+]c2c1cccc2)C1CC(CC(C1)c1[nH]c2ccccc2[nH+]1)c1[nH]c2ccccc2[nH+]1.OC.OC.[Cl-].[Cl-].[Cl-]
• Title of publication: Conformational effects in molecular tectons containing protonated benzimidazole cations
• Authors of publication: Anita Kübel-Pollak; Craig J. Matthews; Simon Verdan; Bernard Bocquet; Xavier Melich; Alan F. Williams; Francine Lavergnat; Pierre-Yves Morgantini; Gérald Bernardinelli
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 851
• a: 8.5221 ± 0.0007 Å
• b: 11.804 ± 0.001 Å
• c: 14.884 ± 0.001 Å
• α: 90°
• β: 95.929 ± 0.007°
• γ: 90°
• Cell volume: 1489.2 ± 0.2 ų
• Cell temperature: 200 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 2.47
• Diffraction radiation wavelength: 1.54183 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No