Information card for entry 1502099

Structure parameters

• Common name: CE-terthiophene
• Formula: C34 H30 O6 S3
• Calculated formula: C34 H30 O6 S3
• SMILES: c12cccc3C(=O)c4cccc(c4C(c13)c1ccc(c3ccc(s3)c3sccc3)s1)OCCOCCOCCOCCO2
• 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: 20.8115 ± 0.0018 Å
• b: 17.7466 ± 0.0015 Å
• c: 8.0099 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2958.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No