Information card for entry 2217881

Structure parameters

• Chemical name: 4,4'-[Thiophene-2,5-diylbis(ethyne-2,1-diyl)]dibenzonitrile
• Formula: C22 H10 N2 S
• Calculated formula: C22 H10 N2 S
• SMILES: C(#N)c1ccc(cc1)C#Cc1ccc(C#Cc2ccc(cc2)C#N)s1
• Title of publication: 4,4'-[Thiophene-2,5-diylbis(ethyne-2,1-diyl)]dibenzonitrile
• Authors of publication: Figueira, João; Vertlib, Viatslav; Rodrigues, João; Nättinen, Kalle; Rissanen, Kari
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o765 - o766
• a: 5.4557 ± 0.0011 Å
• b: 19.467 ± 0.004 Å
• c: 15.592 ± 0.003 Å
• α: 90°
• β: 91.89 ± 0.03°
• γ: 90°
• Cell volume: 1655.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes