Information card for entry 4035906

Structure parameters

• Formula: C71 H44 Cl6 F20 N8 O8 Os2
• Calculated formula: C71 H44 Cl6 F20 N8 O8 Os2
• SMILES: C12=C(c3ccc(C(=C4[C@H]5[C@@H](C(=N4)C(=c4ccc(=C(C(=N2)[C@H]2[C@@H]1O[Os]([n]1ccccc1)([n]1ccccc1)(O2)(=O)=O)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1c(c(c(c(c1F)F)F)F)F)O[Os]([n]1ccccc1)([n]1ccccc1)(O5)(=O)=O)c1c(c(c(c(c1F)F)F)F)F)[nH]3)c1c(c(c(c(c1F)F)F)F)F.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.CCCCC
• 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: 22.412 ± 0.004 Å
• b: 21.631 ± 0.004 Å
• c: 30.193 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14637 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1639
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.2096
• Weighted residual factors for all reflections included in the refinement: 0.2435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No