Information card for entry 7054184

Structure parameters

• Formula: C23 H21 N7 O3 S
• Calculated formula: C23 H21 N7 O3 S
• SMILES: c12ccccc1[nH]c(n2)NC(=O)c1cccc(C(=O)Nc2nc3c(cccc3)[nH]2)n1.CS(C)=O
• Title of publication: A simple benzimidazole-based receptor for barbiturate and urea neutral guests that functions in polar solvent mixtures
• Authors of publication: Fisher, Matthew G.; Gale, Philip A.; Light, Mark E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 9
• Pages of publication: 1583
• a: 19.3932 ± 0.0004 Å
• b: 5.8774 ± 0.0001 Å
• c: 19.4872 ± 0.0004 Å
• α: 90°
• β: 102.842 ± 0.001°
• γ: 90°
• Cell volume: 2165.62 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No