Information card for entry 2108528

Structure parameters

• Formula: C40 H36 N2 S5 Si2
• Calculated formula: C40 H36 N2 S5 Si2
• SMILES: s1nc2c(ccc(c3ccc(cc3)c3sc(cc3)c3sc([Si](C)(C)C)cc3)c2n1)c1ccc(cc1)c1sc(cc1)c1sc([Si](C)(C)C)cc1
• Title of publication: Highly luminescent crystals of a novel linear π-conjugated thiophene‒phenylene co-oligomer with a benzothiadiazole fragment
• Authors of publication: Postnikov, Valery A.; Sorokina, Nataliya I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Grebenev, Vadim V.; Voloshin, Alexey E.; Borshchev, Oleg V.; Skorotetcky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergei A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 9.805 ± 0.001 Å
• b: 14.4191 ± 0.0007 Å
• c: 14.4368 ± 0.0009 Å
• α: 72.3867 ± 0.0005°
• β: 72.9136 ± 0.0005°
• γ: 87.8897 ± 0.0004°
• Cell volume: 1856.5 ± 0.2 ų
• Cell temperature: 85.02 ± 0.1 K
• Ambient diffraction temperature: 85.02 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1658
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for significantly intense reflections: 1.49
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes