Information card for entry 1502753

Structure parameters

• Formula: C60 H55 N3 O2 S2
• Calculated formula: C60 H55 N3 O2 S2
• SMILES: s1c(cc2n(c3c(sc(c3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c12)c1ccc(cc1)CCCCCC)c1ccc(N(c2ccccc2)c2ccccc2)cc1.O(C(=O)C)CC
• Title of publication: Synthesis and Hole-Transporting Properties of Highly FluorescentN-Aryl Dithieno[3,2-b:2′,3′-d]pyrrole-Based Oligomers
• Authors of publication: Balaji, Ganapathy; Parameswaran, Manoj; Jin, Tan Mein; Vijila, Chellappan; Furong, Zhu; Valiyaveettil, Suresh
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 10
• Pages of publication: 4628
• a: 12.5499 ± 0.0005 Å
• b: 14.0994 ± 0.0006 Å
• c: 14.8676 ± 0.0006 Å
• α: 88.659 ± 0.001°
• β: 71.166 ± 0.001°
• γ: 80.833 ± 0.001°
• Cell volume: 2457 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No