Information card for entry 1502098

Structure parameters

• Common name: CE-Bithiophene-Dimer
• Formula: C52 H50 O12 S2
• Calculated formula: C52 H50 O12 S2
• SMILES: s1c(C2c3c4OCCOCCOCCOCCOc5cccc(C(=O)c3ccc4)c25)ccc1c1sc(C2c3c4C(=O)c5cccc(OCCOCCOCCOCCOc3ccc4)c25)cc1
• Title of publication: Substitution of thiophene oligomers with macrocyclic end caps and the colorimetric detection of Hg(II).
• Authors of publication: Kadarkaraisamy, Mariappan; Thammavongkeo, Soudsakhone; Basa, Prem N.; Caple, Gerald; Sykes, Andrew G.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2364 - 2367
• a: 13.554 ± 0.004 Å
• b: 11.791 ± 0.003 Å
• c: 14.702 ± 0.004 Å
• α: 90°
• β: 110.179 ± 0.004°
• γ: 90°
• Cell volume: 2205.4 ± 1 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: 0.0883
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No