Information card for entry 2215572

Structure parameters

• Chemical name: 3,3',4,4'-Tetrabutyl-5,5'-(biphenyl-4,4'-diyldiethynyl)bis(thiophene-2-\ carbonitrile)
• Formula: C42 H44 N2 S2
• Calculated formula: C42 H44 N2 S2
• SMILES: CCCCc1c(C#Cc2ccc(cc2)c2ccc(cc2)C#Cc2sc(c(c2CCCC)CCCC)C#N)sc(c1CCCC)C#N
• Title of publication: 3,3',4,4'-Tetrabutyl-5,5'-(biphenyl-4,4'-diyldiethynyl)bis(thiophene-2-carbonitrile)
• Authors of publication: Lei Liu; Wei Xu; Xun-Wen Xiao; Dao-Ben Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3961 - o3961
• a: 8.1428 ± 0.0016 Å
• b: 9.1856 ± 0.0018 Å
• c: 13.606 ± 0.003 Å
• α: 90.37 ± 0.03°
• β: 100.53 ± 0.03°
• γ: 112.32 ± 0.03°
• Cell volume: 922.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No