Information card for entry 7202539

Structure parameters

• Formula: C44 H31 N3 S2
• Calculated formula: C44 H31 N3 S2
• SMILES: S1c2ccccc2N(c2ccc(N(c3ccc(N4c5ccccc5Sc5ccccc45)cc3)c3ccc(cc3)C=C)cc2)c2ccccc12
• Title of publication: The synthesis of robust, polymeric hole-transport materials from oligoarylamine substituted styrenes
• Authors of publication: McKeown, Neil B.; Badriya, Samer; Helliwell, Madeleine; Shkunov, Maxim
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2007
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 2088
• a: 10.985 ± 0.004 Å
• b: 24.813 ± 0.008 Å
• c: 13.194 ± 0.004 Å
• α: 90°
• β: 110.149 ± 0.007°
• γ: 90°
• Cell volume: 3376.2 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.3273
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.611
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No