Information card for entry 4088998

Structure parameters

• Formula: C61 H52 B F10 P
• Calculated formula: C61 H52 B F10 P
• SMILES: [PH+](C1C(=C[C@@H]([C@@H]2CCCCC=12)c1ccccc1)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)C#Cc1ccccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1(ccccc1)C.[PH+](C1C(=C[C@H]([C@H]2CCCCC=12)c1ccccc1)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)C#Cc1ccccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1(ccccc1)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: 14.225 ± 0.0007 Å
• b: 11.9311 ± 0.0005 Å
• c: 15.3276 ± 0.0007 Å
• α: 90°
• β: 105.716 ± 0.002°
• γ: 90°
• Cell volume: 2504.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No