Information card for entry 4500474

Structure parameters

• Chemical name: 2,2'-((octyl-9H-fluorene-2,7-diyl)bis(4,1 phenylene))bisbenzo[d]thiazole
• Formula: C55 H56 N2 S2
• Calculated formula: C55 H56 N2 S2
• SMILES: c1(c2cc3C(CCCCCCCC)(c4c(c3cc2)ccc(c2ccc(c3nc5c(cccc5)s3)cc2)c4)CCCCCCCC)ccc(c2nc3ccccc3s2)cc1
• Title of publication: Polymorphism in Opto-Electronic Materials with a Benzothiazole-fluorene Core: A Consequence of High Conformational Flexibility of π-Conjugated Backbone and Alkyl Side Chains
• Authors of publication: Dikundwar, Amol G.; Dutta, Gitish K.; Guru Row, Tayur N.; Patil, Satish
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1615
• a: 16.2922 ± 0.0008 Å
• b: 17.2859 ± 0.0008 Å
• c: 17.3329 ± 0.0006 Å
• α: 88.728 ± 0.003°
• β: 66.285 ± 0.004°
• γ: 80.992 ± 0.004°
• Cell volume: 4409.6 ± 0.4 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.159
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No