Information card for entry 1549985

Structure parameters

• Chemical name: 4-(2-(5-(tert-butyl)-3-formyl-2-hydroxyphenyl)-4,5-diphenyl-1H-imidazol-1-yl)benzoic acid
• Formula: C35 H34 N2 O5 S
• Calculated formula: C35 H34 N2 O5 S
• SMILES: S(=O)(C)C.O=C(O)c1ccc(n2c(c(nc2c2cc(cc(c2O)C=O)C(C)(C)C)c2ccccc2)c2ccccc2)cc1
• Title of publication: Fluorescent imidazole-based chemosensors for the reversible detection of cyanide and mercury ions.
• Authors of publication: Emandi, Ganapathi; Flanagan, Keith J.; Senge, Mathias O.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2018
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 1450 - 1461
• a: 9.5779 ± 0.0003 Å
• b: 29.6464 ± 0.0009 Å
• c: 10.7257 ± 0.0003 Å
• α: 90°
• β: 92.205 ± 0.002°
• γ: 90°
• Cell volume: 3043.31 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No