Information card for entry 1544807

Structure parameters

• Formula: C35.38 H33.75 B2 Cl0.75 F18 N3
• Calculated formula: C35.375 H33.75 B2 Cl0.75 F18 N3
• SMILES: ClCCl.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B]([NH2][B]=C1N(C(=C(N1C(C)C)C)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: 25.1883 ± 0.0019 Å
• b: 12.192 ± 0.0009 Å
• c: 26.4276 ± 0.0018 Å
• α: 90°
• β: 98.253 ± 0.003°
• γ: 90°
• Cell volume: 8031.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No