Information card for entry 7154686

Structure parameters

• Formula: C48 H36 Br2 N4 O4
• Calculated formula: C48 H36 Br2 N4 O4
• SMILES: Brc1ccc(cc1)C1=c2[nH]c(=C(c3cc(OC)cc(OC)c3)c3nc(=C(c4ccc(Br)cc4)c4[nH]c(cc4)C(=c4nc1cc4)c1cc(OC)cc(OC)c1)cc3)cc2
• 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: 15.973 ± 0.003 Å
• b: 8.5673 ± 0.0015 Å
• c: 28.865 ± 0.005 Å
• α: 90°
• β: 93.316 ± 0.004°
• γ: 90°
• Cell volume: 3943.4 ± 1.2 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No