Information card for entry 4035905

Structure parameters

• Formula: C43 H8 Cl2 F20 N4 O4
• Calculated formula: C43 H8 Cl2 F20 N4 O4
• SMILES: C12=C(c3ccc(C(=c4ccc(=C(C5C(=O)OC(N=5)=C(C(=N2)OC1=O)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1c(c(c(c(c1F)F)F)F)F)[nH]3)c1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl
• Title of publication: Bacterio- and Isobacteriodilactones by Stepwise or Direct Oxidations of meso-Tetrakis(pentafluorophenyl)porphyrin.
• Authors of publication: Hewage, Nisansala; Daddario, Pedro; Lau, Kimberly S. F.; Guberman-Pfeffer, Matthew J; Gascón, José A; Zeller, Matthias; Lee, Christal O.; Khalil, Gamal E.; Gouterman, Martin; Brückner, Christian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 1
• Pages of publication: 239 - 256
• a: 12.6745 ± 0.0006 Å
• b: 12.0132 ± 0.0005 Å
• c: 26.3857 ± 0.0011 Å
• α: 90°
• β: 99.5245 ± 0.0017°
• γ: 90°
• Cell volume: 3962.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No