Information card for entry 7111670

Structure parameters

• Chemical name: 3,7-Bis(2-hexyloxy-S,S-dioxide-dibenzothiophene-3-yl)-2,8-di(cyclohexylmethoxy) dibenzothiophene-S,S-dioxide
• Formula: C63 H72 O11 S3
• Calculated formula: C63 H72 O11 S3
• Title of publication: The interplay of conformation and photophysical properties in deep-blue fluorescent oligomers
• Authors of publication: Li, Haiying; Batsanov, Andrei S.; Moss, Kathryn C.; Vaughan, Helen L.; Dias, Fernando B.; Kamtekar, Kiran T.; Bryce, Martin R.; Monkman, Andrew P.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 4812 - 4814
• a: 21.067 ± 0.002 Å
• b: 9.537 ± 0.001 Å
• c: 29.216 ± 0.003 Å
• α: 90°
• β: 108.936 ± 0.003°
• γ: 90°
• Cell volume: 5552.3 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1525
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No