Information card for entry 1504972

Structure parameters

• Chemical name: 2,7-Di(bisbenzothiadiazolyl)-9,9-dioctylfluorene
• Formula: C53.5 H52 N8 O0.5 S4
• Calculated formula: C53.5 H50 N8 O0.5 S4
• SMILES: OC.s1nc2c(c3ccc4c(c3)C(c3c4ccc(c3)c3c4nsnc4c(cc3)c3c4nsnc4ccc3)(CCCCCCCC)CCCCCCCC)ccc(c2n1)c1c2nsnc2ccc1
• Title of publication: A simple route toward the synthesis of bisbenzothiadiazole derivatives.
• Authors of publication: Anant, Piyush; Lucas, Nigel T.; Jacob, Josemon
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 24
• Pages of publication: 5533 - 5536
• a: 14.617 ± 0.003 Å
• b: 18.06 ± 0.003 Å
• c: 19.492 ± 0.003 Å
• α: 85.093 ± 0.008°
• β: 88.883 ± 0.008°
• γ: 86.647 ± 0.008°
• Cell volume: 5117.4 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1738
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2528
• Weighted residual factors for all reflections included in the refinement: 0.314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No