Information card for entry 1544997

Structure parameters

• Formula: C44 H24 B2 F25 N O2
• Calculated formula: C44 H24 B2 F25 N O2
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B]1([O]=C(O[C@H]1[C@H](C=[N+]1C(CCCC1(C)C)(C)C)C)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.Fc1c(c(F)c(F)c(F)c1F)[B]1([O]=C(O[C@@H]1[C@@H](C=[N+]1C(CCCC1(C)C)(C)C)C)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 11.0648 ± 0.0002 Å
• b: 22.0848 ± 0.0004 Å
• c: 20.1904 ± 0.0004 Å
• α: 90°
• β: 102.354 ± 0.001°
• γ: 90°
• Cell volume: 4819.56 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1137
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No