Information card for entry 4338502

Structure parameters

• Formula: C11 H26 Br4 Hg N8 O3
• Calculated formula: C11 H28 Br4 Hg N8 O4
• SMILES: [Hg](Br)(Br)([Br-])[Br-].n1c(n(C)c(=O)c(N=O)c1N)NCCN(CC[NH3+])CC[NH3+].O.O
• Title of publication: Binding and removal of sulfate, phosphate, arsenate, tetrachloromercurate, and chromate in aqueous solution by means of an activated carbon functionalized with a pyrimidine-based anion receptor (HL). Crystal structures of [H3L(HgCl4)]·H2O and [H3L(HgBr4)]·H2O showing anion-π interactions.
• Authors of publication: Arranz, Paloma; Bianchi, Antonio; Cuesta, Rafael; Giorgi, Claudia; Godino, M. Luz; Gutiérrez, M D; López, Rafael; Santiago, Antonio
• Journal of publication: Inorganic chemistry
• Year of publication: 2010
• Journal volume: 49
• Journal issue: 20
• Pages of publication: 9321 - 9332
• a: 7.9806 ± 0.0008 Å
• b: 8.9571 ± 0.0009 Å
• c: 17.1458 ± 0.0017 Å
• α: 85.987 ± 0.002°
• β: 81.764 ± 0.002°
• γ: 82.079 ± 0.002°
• Cell volume: 1199.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No