Information card for entry 1544804

Structure parameters

• Formula: C31 H39.5 B F3.5 N5 O3 S
• Calculated formula: C31 H39.5 B F3.5 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: 9.3972 ± 0.0002 Å
• b: 12.2337 ± 0.0003 Å
• c: 16.8072 ± 0.0004 Å
• α: 73.1735 ± 0.001°
• β: 77.1382 ± 0.0011°
• γ: 68.1258 ± 0.001°
• Cell volume: 1701.94 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No