Information card for entry 1502097

Structure parameters

• Common name: CE-bithiophene-monomer
• Formula: C30 H28 O6 S2
• Calculated formula: C30 H28 O6 S2
• SMILES: c12cccc3C(=O)c4cccc(c4C(c13)c1ccc(c3cccs3)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: 8.2245 ± 0.0004 Å
• b: 17.4342 ± 0.0009 Å
• c: 18.3495 ± 0.0009 Å
• α: 90°
• β: 92.703 ± 0.001°
• γ: 90°
• Cell volume: 2628.2 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No