Information card for entry 4089000

Structure parameters

• Formula: C52 H44 B F10 O4 P
• Calculated formula: C52 H44 B F10 O4 P
• SMILES: [P@@+]12(C3=C4[C@@H]([C@@H](C=C3[B](OC(OC)=C1[C@](C(=O)OC)(c1c2c(cc(c1)C)C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)CCCC4)c1c(cc(cc1C)C)C.[P@+]12(C3=C4[C@H]([C@H](C=C3[B](OC(OC)=C1[C@@](C(=O)OC)(c1c2c(cc(c1)C)C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)CCCC4)c1c(cc(cc1C)C)C
• Title of publication: Unsaturated Vicinal Frustrated Lewis Pair Formation by Electrocyclic Ring Closure and Their Reaction with Nitric Oxide
• Authors of publication: Özgün, Thomas; Chen, Guo-Qiang; Daniliuc, Constantin G.; McQuilken, Alison C.; Warren, Timothy H.; Knitsch, Robert; Eckert, Hellmut; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 21
• Pages of publication: 3667
• a: 14.9814 ± 0.0007 Å
• b: 16.7671 ± 0.0007 Å
• c: 19.0481 ± 0.0008 Å
• α: 90°
• β: 100.821 ± 0.001°
• γ: 90°
• Cell volume: 4699.7 ± 0.4 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: 0.0669
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No