Information card for entry 1505102

Structure parameters

• Formula: C12 H8 N2 S2
• Calculated formula: C12 H8 N2 S2
• SMILES: s1c(c2ncnc(c2)c2sccc2)ccc1
• Title of publication: Preparation, photophysics, and electrochemistry of segmented comonomers consisting of thiophene and pyrimidine units: new monomers for hybrid copolymers.
• Authors of publication: Dufresne, Stéphane; Hanan, Garry S.; Skene, W. G.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 39
• Pages of publication: 11407 - 11418
• a: 19.194 ± 0.004 Å
• b: 11.297 ± 0.002 Å
• c: 10.366 ± 0.002 Å
• α: 90°
• β: 95.35 ± 0.03°
• γ: 90°
• Cell volume: 2237.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No