Information card for entry 1544994

Structure parameters

• Formula: C30 H23 B F15 N
• Calculated formula: C30 H23 B F15 N
• SMILES: [N+]1(=CC([B](c2c(c(c(c(c2F)F)F)F)F)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)C)C(CCCC1(C)C)(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: 9.1176 ± 0.0012 Å
• b: 16.071 ± 0.002 Å
• c: 19.36 ± 0.002 Å
• α: 90°
• β: 98.211 ± 0.004°
• γ: 90°
• Cell volume: 2807.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No