Information card for entry 7155868

Structure parameters

• Formula: C25 H16 N4 O2 S3
• Calculated formula: C25 H16 N4 O2 S3
• SMILES: c1ccccc1C(=O)c1c(c(C#N)c(Nc2c(C(=O)c3ccccc3)sc(c2C#N)SC)s1)N
• Title of publication: Palladium-catalyzed, unsymmetrical homocoupling of thiophenes via carbon–sulfur bond activation: a new avenue to homocoupling reactions
• Authors of publication: Vahabi, Amir Hossein; Alizadeh, Abdolali; Khavasi, Hamid Reza; Bazgir, Ayoob
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 6.4503 ± 0.0016 Å
• b: 12.709 ± 0.003 Å
• c: 16.51 ± 0.004 Å
• α: 80.068 ± 0.019°
• β: 88.626 ± 0.019°
• γ: 82.085 ± 0.019°
• Cell volume: 1320.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.3047
• Residual factor for significantly intense reflections: 0.135
• Weighted residual factors for significantly intense reflections: 0.2636
• Weighted residual factors for all reflections included in the refinement: 0.321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No