Information card for entry 1559919

Structure parameters

• Formula: C65 H46 N4 O
• Calculated formula: C65 H46 N4 O
• SMILES: n1c(n(c(c1c1ccccc1)c1ccc(cc1)c1nc(n(c1c1ccccc1)c1ccccc1)c1c2ccccc2cc2ccccc12)c1ccccc1)c1c2ccccc2cc2ccccc12.OC
• Title of publication: Exploring Broad Molecular Derivatization as Tool in Selective Fluorescent Detection of Mercury(II) by a Series of Large Stokes Shift 1,4-Bis(5-phenyl-1H-imidazol-4-yl)benzenes
• Authors of publication: Aouina, Aroua; Oloyede, Hammed Olawale; Akong, Raymond Akong; Abdelhak, Jawher; Görls, Helmar; Plass, Winfried; Eseola, Abiodun Omokehinde
• Journal of publication: Industrial & Engineering Chemistry Research
• Year of publication: 2020
• Journal volume: 59
• Journal issue: 52
• Pages of publication: 22398 - 22412
• a: 19.0748 ± 0.0003 Å
• b: 24.0435 ± 0.0005 Å
• c: 10.5241 ± 0.0002 Å
• α: 90°
• β: 100.108 ± 0.001°
• γ: 90°
• Cell volume: 4751.7 ± 0.15 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0993
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No