Information card for entry 1554162

Structure parameters

• Formula: C24 H22 Br2 N2 S2
• Calculated formula: C24 H22 Br2 N2 S2
• SMILES: Brc1sc2c3c(nc(c2c1)C(C)(C)C)c1nc(c2cc(Br)sc2c1cc3)C(C)(C)C
• Title of publication: Thiophene-Fused 1,10-Phenanthroline and Its Conjugated Polymers
• Authors of publication: Wang, Tingting; Wang, Hongyan; Li, Guangwu; Li, Mengwei; Bo, Zhishan; Chen, Yulan
• Journal of publication: Macromolecules
• Year of publication: 2016
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 4088
• a: 6.25656 ± 0.0002 Å
• b: 20.1295 ± 0.0008 Å
• c: 17.8928 ± 0.0006 Å
• α: 90°
• β: 96.663 ± 0.003°
• γ: 90°
• Cell volume: 2238.22 ± 0.14 ų
• Cell temperature: 100.01 ± 0.16 K
• Ambient diffraction temperature: 100.01 ± 0.16 K
• Number of distinct elements: 5
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No