Information card for entry 7154687

Structure parameters

• Formula: C48 H36 Br2 N4 O4
• Calculated formula: C48 H36 Br2 N4 O4
• SMILES: c1(ccc(cc1)Br)C1=c2ccc(=C(c3cc(OC)cc(OC)c3)c3nc(=C(c4[nH]c(C(=c5ccc1n5)c1ccc(cc1)Br)cc4)c1cc(OC)cc(OC)c1)cc3)[nH]2
• Title of publication: Synthesis and investigation of singlet oxygen production efficiency of photosensitizers based on meso-phenyl-2,5-thienylene linked porphyrin oligomers and polymers.
• Authors of publication: Khan, Rehan; Idris, Muazzam; Tuncel, Dönüs
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 10496 - 10504
• a: 23.99 ± 0.03 Å
• b: 16.08 ± 0.03 Å
• c: 10.433 ± 0.015 Å
• α: 90°
• β: 102.51 ± 0.07°
• γ: 90°
• Cell volume: 3929 ± 11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No