Information card for entry 7215229

Structure parameters

• Common name: TBT-1
• Formula: C56 H47 B F2 N4 O
• Calculated formula: C56 H47 B F2 N4 O
• SMILES: [B]1([n]2c(c(c(c2C)c2ccc(cc2)N(c2ccccc2)c2ccccc2)C)=C(c2ccc(cc2)OC)c2c(c(c(C)n12)c1ccc(cc1)N(c1ccccc1)c1ccccc1)C)(F)F
• Title of publication: Organic soluble and uniform film forming oligoethylene glycol substituted BODIPY small molecules with improved hole mobility.
• Authors of publication: Singh, Saumya; Venugopalan, Vijay; Krishnamoorthy, Kothandam
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 13376 - 13382
• a: 11.0667 ± 0.0005 Å
• b: 13.6645 ± 0.0006 Å
• c: 16.468 ± 0.0006 Å
• α: 73.484 ± 0.004°
• β: 86.016 ± 0.003°
• γ: 72.07 ± 0.004°
• Cell volume: 2271.16 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1661
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No