Information card for entry 7223944

Structure parameters

• Formula: C26 H28 Cl2 N4 O2 S3
• Calculated formula: C26 H28 Cl2 N4 O2 S3
• Title of publication: Synthesis and properties of pteridine-2,4-dione-functionalised oligothiophenes
• Authors of publication: Wiles, Alan A.; Fitzpatrick, Brian; McDonald, Niall A.; Westwater, Mary Margaret; Long, De-Liang; Ebenhoch, Bernd; Rotello, Vincent M.; Samuel, Ifor D. W.; Cooke, Graeme
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 7999
• a: 14.3594 ± 0.0003 Å
• b: 22.1059 ± 0.0005 Å
• c: 8.8264 ± 0.0002 Å
• α: 90°
• β: 104.71 ± 0.002°
• γ: 90°
• Cell volume: 2709.91 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0801
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No