Information card for entry 7035277

Structure parameters

• Common name: CES.PB
• Formula: C22 H22 Cl2 O14 Pb S
• Calculated formula: C22 H22 Cl2 O14 Pb S
• SMILES: c1ccc2c3c1C(=O)c1c4C3=[O][Pb]35([O](CCO2)CC[S]5CC[O]3CCOc4ccc1)OCl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Improved selectivity for Pb(ii) by sulfur, selenium and tellurium analogues of 1,8-anthraquinone-18-crown-5: synthesis, spectroscopy, X-ray crystallography and computational studies.
• Authors of publication: Mariappan, Kadarkaraisamy; Alaparthi, Madhubabu; Hoffman, Mariah; Rama, Myriam Alcantar; Balasubramanian, Vinothini; John, Danielle M.; Sykes, Andrew G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 26
• Pages of publication: 11774 - 11787
• a: 8.0605 ± 0.0006 Å
• b: 12.1558 ± 0.001 Å
• c: 13.1591 ± 0.001 Å
• α: 80.09 ± 0.001°
• β: 82.681 ± 0.001°
• γ: 85.459 ± 0.001°
• Cell volume: 1257.6 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0162
• Residual factor for significantly intense reflections: 0.0158
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No