Information card for entry 7062771

Structure parameters

• Formula: C40 H55 N5 O5 S
• Calculated formula: C40 H55 N5 O5 S
• SMILES: S(=O)(=O)([O-])O.[nH]1c(nc2c1cccc2)c1ccccc1NC(=O)Nc1c2ccccc2ccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Terminal substituent-induced differential aggregation and sensing properties: A case study of neutral benzimidazole-based urea receptors
• Authors of publication: Moral, Rubi; Pegu, Oiyao Appun; Das, Gopal
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 42
• Pages of publication: 19625 - 19632
• a: 18.198 ± 0.0014 Å
• b: 11.6386 ± 0.0009 Å
• c: 18.3823 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3893.4 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No