Information card for entry 1544993

Structure parameters

• Formula: C49 H32 B2 F22 N O2 P
• Calculated formula: C49 H32 B2 F22 N O2 P
• SMILES: [P+]1(CC[B]([N]2O[B](OC1=2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: CO/CO and NO/NO Coupling at a Hidden Frustrated Lewis Pair Template
• Authors of publication: Erker, Gerhard; Wang, Tongdao; Wang, Long; Daniliuc, Constantin Gabriel; Samigullin, Kamil; Wagner, Matthias; Kehr, Gerald
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 12.2342 ± 0.0014 Å
• b: 24.232 ± 0.003 Å
• c: 18.5607 ± 0.0019 Å
• α: 90°
• β: 100.311 ± 0.007°
• γ: 90°
• Cell volume: 5413.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1153
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No