Information card for entry 1546795

Structure parameters

• Chemical name: 1,1',1'',1'''-((porphyrin-5,10,15,20-tetrayltetrakis(benzene-4,1-diyl))tetrakis(methylene))tetrakis(pyridin-2(1H)-one)
• Formula: C68 H58 N8 O8
• Calculated formula: C68 H58 N8 O8
• SMILES: O.O.O=c1n(Cc2ccc(C3=c4[nH]c(=C(c5nc(=C(c6[nH]c(cc6)C(=c6nc3cc6)c3ccc(cc3)Cn3ccccc3=O)c3ccc(cc3)Cn3ccccc3=O)cc5)c3ccc(cc3)Cn3ccccc3=O)cc4)cc2)cccc1.O.O
• Title of publication: Delayed release singlet oxygen sensitizers based on pyridone-appended porphyrins
• Authors of publication: Callaghan, Susan; Filatov, Mikhail A.; Sitte, Elisabeth; Savoie, Huguette; Boyle, Ross W.; Flanagan, Keith; Senge, Mathias O.
• Journal of publication: Photochem. Photobiol. Sci.
• Year of publication: 2017
• a: 17.1886 ± 0.001 Å
• b: 7.6152 ± 0.0004 Å
• c: 20.9922 ± 0.0011 Å
• α: 90°
• β: 100.509 ± 0.004°
• γ: 90°
• Cell volume: 2701.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.1181
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.2307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No