Information card for entry 1546796

Structure parameters

• Chemical name: 5,10,15,20-tetrakis(4-(bromomethyl)phenyl)porphyrin
• Formula: C48 H34 Br4 N4
• Calculated formula: C48 H34 Br4 N4
• SMILES: BrCc1ccc(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(C(=c6nc2cc6)c2ccc(cc2)CBr)cc5)c2ccc(cc2)CBr)cc4)c2ccc(cc2)CBr)cc3)cc1
• 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: 15.8019 ± 0.0013 Å
• b: 8.9658 ± 0.0007 Å
• c: 14.5051 ± 0.0012 Å
• α: 90°
• β: 107.3 ± 0.001°
• γ: 90°
• Cell volume: 1962.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 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: 0.057
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No