Information card for entry 4089003

Structure parameters

• Formula: C48 H43 B Cl4 F10 N O P
• Calculated formula: C48 H43 B Cl4 F10 N O P
• SMILES: [B]1([N](O)=P(C2=C3[C@@H]([C@@H](C=C12)c1ccccc1)CCCC3)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C(Cl)Cl.C(Cl)Cl.[B]1([N](O)=P(C2=C3[C@H]([C@H](C=C12)c1ccccc1)CCCC3)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C(Cl)Cl.C(Cl)Cl
• 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: 12.4 ± 0.0004 Å
• b: 14.3827 ± 0.0005 Å
• c: 15.1428 ± 0.0005 Å
• α: 111.742 ± 0.001°
• β: 96.491 ± 0.001°
• γ: 108.647 ± 0.001°
• Cell volume: 2293.16 ± 0.14 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No