Information card for entry 7056573

Structure parameters

• Chemical name: SebdtSe
• Formula: C22 H22 N4 S Se2
• Calculated formula: C22 H22 N4 S Se2
• SMILES: C(CCC)n1c2c(c3c4c(c5c6c(cc[se]6)n(c5c13)CCCC)N=S=N4)[se]cc2
• 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
• a: 24.2226 ± 0.0012 Å
• b: 7.8812 ± 0.0003 Å
• c: 25.4161 ± 0.0013 Å
• α: 90°
• β: 120.284 ± 0.007°
• γ: 90°
• Cell volume: 4189.9 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No