Information card for entry 4088997

Structure parameters

• Formula: C46 H36 B F10 P
• Calculated formula: C46 H36 B F10 P
• SMILES: [P]1(c2c(cc(c3CCCCc23)c2ccccc2)[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(cc(cc1C)C)C)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: 13.8302 ± 0.0003 Å
• b: 23.4539 ± 0.0005 Å
• c: 14.8556 ± 0.0003 Å
• α: 90°
• β: 108.613 ± 0.001°
• γ: 90°
• Cell volume: 4566.7 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.1578
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.2094
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No