Information card for entry 7223945

Structure parameters

• Formula: C25 H25 Br N4 O2 S3
• Calculated formula: C25 H25 Br N4 O2 S3
• SMILES: c1(ccc(c2c3c(c(c4cccs4)s2)N(CC)C2C(C(=O)N(C(=O)N=2)CCCCCCC)=N3)s1)Br
• 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: 14.7336 ± 0.0008 Å
• b: 18.2084 ± 0.0011 Å
• c: 9.4057 ± 0.0006 Å
• α: 90°
• β: 94.715 ± 0.003°
• γ: 90°
• Cell volume: 2514.8 ± 0.3 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: 0.054
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No