Information card for entry 1544805

Structure parameters

• Formula: C12 H21 B F3 N5 O3 S
• Calculated formula: C12 H21 B F3 N5 O3 S
• 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: 13.5787 ± 0.0003 Å
• b: 12.2769 ± 0.0002 Å
• c: 11.1774 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1863.32 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No