Information card for entry 4089001

Structure parameters

• Formula: C52 H42 B F10 O4 P
• Calculated formula: C52 H42 B F10 O4 P
• SMILES: [B]1(c2c([P@+]3(C([C@](C(=O)OC)(c4c3c(cc(c4)C)C)C)=C(O1)OC)c1c(cc(cc1C)C)C)c1c(c(c2)c2ccccc2)CCCC1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[B]1(c2c([P@@+]3(C([C@@](C(=O)OC)(c4c3c(cc(c4)C)C)C)=C(O1)OC)c1c(cc(cc1C)C)C)c1c(c(c2)c2ccccc2)CCCC1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 15.1886 ± 0.0015 Å
• b: 16.7463 ± 0.0017 Å
• c: 18.9288 ± 0.0018 Å
• α: 90°
• β: 103.662 ± 0.005°
• γ: 90°
• Cell volume: 4678.4 ± 0.8 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: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No