Information card for entry 1515745

Structure parameters

• Formula: C52 H38 N4 S3
• Calculated formula: C52 H38 N4 S3
• SMILES: c1ccccc1N(c1ccc(cc1)C)c1ccc(cc1)c1ccc(c2ccc(c3c2nsn3)c2ccc(c3ccc(cc3)N(c3ccc(cc3)C)c3ccccc3)s2)s1
• Title of publication: New low-bandgap polymetallaynes of platinum functionalized with a triphenylamine-benzothiadiazole donor‒acceptor unit for solar cell applications
• Authors of publication: Wang, Qiwei; Wong, Wai-Yeung
• Journal of publication: Polymer Chemistry
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 432
• a: 11.2608 ± 0.0007 Å
• b: 17.8234 ± 0.0011 Å
• c: 20.1891 ± 0.0013 Å
• α: 90°
• β: 98.705 ± 0.001°
• γ: 90°
• Cell volume: 4005.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0877
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No