Information card for entry 7056575

Structure parameters

• Chemical name: SbdtS
• Formula: C22 H22 N4 S3
• Calculated formula: C22 H22 N4 S3
• SMILES: s1c2c(n(CCCC)c3c4n(CCCC)c5c(scc5)c4c4nsnc4c23)cc1
• Title of publication: Effect of heteroatom (S/Se) juggling in donor-acceptor-donor (D-A-D) fused systems: synthesis and electrochemical polymerization
• Authors of publication: Ghosh, Sirina; Das, Sarasija; Kumar, Neha Rani; Agrawal, Abhijeet R.; Zade, Sanjio S.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 11568 - 11575
• a: 20.6742 ± 0.0008 Å
• b: 14.3417 ± 0.0005 Å
• c: 16.3414 ± 0.0007 Å
• α: 90°
• β: 111.545 ± 0.004°
• γ: 90°
• Cell volume: 4506.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No