Information card for entry 4500473

Structure parameters

• Chemical name: 2,2'-((9,9-butyl-9H-fluorene-2,7-diyl)bis(4,1 phenylene))bisbenzo[d]thiazole
• Formula: C47 H40 N2 S2
• Calculated formula: C47 H40 N2 S2
• 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: 17.9801 ± 0.0007 Å
• b: 14.3419 ± 0.0005 Å
• c: 14.8689 ± 0.0007 Å
• α: 90°
• β: 109.381 ± 0.005°
• γ: 90°
• Cell volume: 3617 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No