Information card for entry 7225835

Structure parameters

• Chemical name: 4-(3,6-di-tert-butylcarbazol-9-yl)-N,N-bis(4-{[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl}phenyl)aniline
• Formula: C48 H40 N8 S2
• Calculated formula: C48 H40 N8 S2
• SMILES: s1nc2ncc(c3ccc(N(c4ccc(n5c6c(c7c5ccc(c7)C(C)(C)C)cc(cc6)C(C)(C)C)cc4)c4ccc(c5cc6c(nc5)nsn6)cc4)cc3)cc2n1
• Title of publication: Funnel shaped molecules containing benzo/pyrido[1,2,5] thiadiazole functionalities as peripheral acceptors for organic photovoltaic applications
• Authors of publication: Mahalingavelar, Paramasivam; Gupta, Akhil; Nanubolu, Jagadeesh Babu; Kotamarthi, Bhanuprakash; Bhosale, Sheshanath; Vaidya, Jayathirtha Rao
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.4586 ± 0.0009 Å
• b: 14.8169 ± 0.001 Å
• c: 15.6249 ± 0.0011 Å
• α: 110.37 ± 0.001°
• β: 99.772 ± 0.001°
• γ: 112.044 ± 0.001°
• Cell volume: 2351.8 ± 0.3 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: 0.0913
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No