Information card for entry 1559922

Structure parameters

• Formula: C68 H50 Cl8 Hg3 N6
• Calculated formula: C68 H50 Cl8 Hg3 N6
• SMILES: c1([nH+]c(c(n1c1ccccc1)c1ccc(c2c(c3ccccc3)[nH+]c(n2c2ccccc2)c2c3ccccc3cc3ccccc23)cc1)c1ccccc1)c1c2ccccc2cc2ccccc12.[Cl]1[Hg](Cl)(Cl)[Cl][Hg]21[Cl][Hg]([Cl]2)(Cl)Cl.C(#N)C.C(#N)C
• 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: 24.931 ± 0.0005 Å
• b: 17.1047 ± 0.0003 Å
• c: 19.0875 ± 0.0004 Å
• α: 90°
• β: 118.802 ± 0.001°
• γ: 90°
• Cell volume: 7132.7 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No