Information card for entry 7040326

Structure parameters

• Formula: C32 H30 Cl2 O4
• Calculated formula: C32 H30 Cl2 O4
• SMILES: c12cccc(c1OCCCl)Cc1cccc(c1O)Cc1cccc(c1OCCCl)Cc1cccc(c1O)C2
• Title of publication: Sulphur-rich functionalized calix[4]arenes for selective complexation of Hg(2+) over Cu(2+), Zn(2+) and Cd(2).
• Authors of publication: Bensenane, Bachir; Asfari, Zouhair; Platas-Iglesias, Carlos; Esteban-Gómez, David; Djafri, Fatiha; Elhabiri, Mourad; Charbonnière, Loïc J
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 38
• Pages of publication: 15211 - 15224
• a: 36.04 ± 0.03 Å
• b: 36.04 ± 0.03 Å
• c: 11.643 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13097 ± 18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1183
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2445
• Weighted residual factors for all reflections included in the refinement: 0.2728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No