Information card for entry 4035904

Structure parameters

• Formula: C69 H37.75 Cl9 F20 N8 O9.38 Os2 Zn
• Calculated formula: C69 H37.74 Cl9 F20 N8 O9.37 Os2 Zn
• SMILES: C1(=c2ccc3=C(c4ccc5C(=C6[C@H]7[C@@H](C8C(=C9[C@@H]%10[C@H](C1=[N]9[Zn]([OH]CC)(n23)(n45)[N]6=8)O[Os]([n]1ccccc1)([n]1ccccc1)(O%10)(=O)=O)c1c(c(c(c(c1F)F)F)F)F)O[Os]([n]1ccccc1)([n]1ccccc1)(O7)(=O)=O)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C1(=c2ccc3=C(c4ccc5C(=C6[C@@H]7[C@H](C8C(=C9[C@H]%10[C@@H](C1=[N]9[Zn]([OH]CC)(n23)(n45)[N]6=8)O[Os]([n]1ccccc1)([n]1ccccc1)(O%10)(=O)=O)c1c(c(c(c(c1F)F)F)F)F)O[Os]([n]1ccccc1)([n]1ccccc1)(O7)(=O)=O)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O
• 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: 10.01 ± 0.003 Å
• b: 17.046 ± 0.003 Å
• c: 23.122 ± 0.004 Å
• α: 90.035 ± 0.004°
• β: 95.751 ± 0.004°
• γ: 104.451 ± 0.004°
• Cell volume: 3799.9 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No