Information card for entry 1544808

Structure parameters

• Formula: C38.5 H35 B2 F18 N3
• Calculated formula: C35 H31 B2 F18 N3
• SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B](N[BH]=C1N(C(C)C)C(=C(N1C(C)C)C)C)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Reactivity of a coordinated inorganic acetylene unit, HBNH, and the azidoborane cation [HB(N3)]().
• Authors of publication: Swarnakar, Anindya K.; Hering-Junghans, Christian; Ferguson, Michael J.; McDonald, Robert; Rivard, Eric
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2337 - 2343
• a: 12.2423 ± 0.0002 Å
• b: 22.642 ± 0.0004 Å
• c: 14.6138 ± 0.0002 Å
• α: 90°
• β: 92.7542 ± 0.0011°
• γ: 90°
• Cell volume: 4046.12 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No