Information card for entry 7062769

Structure parameters

• Formula: C24 H18 N4 O
• Calculated formula: C24 H18 N4 O
• SMILES: O=C(Nc1c(c2[nH]c3c(n2)cccc3)cccc1)Nc1c2c(ccc1)cccc2
• 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: 7.602 ± 0.002 Å
• b: 10.285 ± 0.003 Å
• c: 12.821 ± 0.004 Å
• α: 88.415 ± 0.008°
• β: 87.473 ± 0.008°
• γ: 73.566 ± 0.008°
• Cell volume: 960.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No