Information card for entry 7035280

Structure parameters

• Common name: CESE-anthone
• Formula: C22 H24 O6 Se
• Calculated formula: C22 H24 O6 Se
• SMILES: [Se]1CCOCCOc2c3C(O)c4c(C(=O)c3ccc2)cccc4OCCOCC1
• 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: 12.3365 ± 0.0008 Å
• b: 11.5354 ± 0.0008 Å
• c: 14.4592 ± 0.0009 Å
• α: 90°
• β: 99.24 ± 0.001°
• γ: 90°
• Cell volume: 2030.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0293
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No