Information card for entry 7151638

Structure parameters

• Formula: C15 H11 N S2
• Calculated formula: C15 H11 N S2
• SMILES: s1cccc1c1n(c(cc1)c1sccc1)CC#C
• Title of publication: Pyrrolyl-, 2-(2-thienyl)pyrrolyl- and 2,5-bis(2-thienyl)pyrrolyl-nucleosides: synthesis, molecular and electronic structure, and redox behaviour of C5-thymidine derivatives.
• Authors of publication: Galindo, Miguel A.; Hannant, Jennifer; Harrington, Ross W.; Clegg, William; Horrocks, Benjamin R.; Pike, Andrew R.; Houlton, Andrew
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1555 - 1564
• a: 16.771 ± 0.0016 Å
• b: 7.1231 ± 0.001 Å
• c: 21.515 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2570.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0826
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No