Information card for entry 4500475

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: c1c(c2ccc(c3nc4c(cccc4)s3)cc2)ccc2c1C(CCCCCCCC)(CCCCCCCC)c1c2ccc(c1)c1ccc(c2nc3c(cccc3)s2)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: 8.2872 ± 0.0004 Å
• b: 14.9135 ± 0.0009 Å
• c: 17.9141 ± 0.001 Å
• α: 88.609 ± 0.005°
• β: 88.098 ± 0.004°
• γ: 86.185 ± 0.005°
• Cell volume: 2207.4 ± 0.2 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 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: 0.1163
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No