Information card for entry 1559334

Structure parameters

• Formula: C78 H63 B F24 N2
• Calculated formula: C78 H63 B F24 N2
• Title of publication: Bond Dissociation Energies in the Gas Phase for Large Molecular Ions by Threshold Collision-Induced Dissociation Experiments: a Benchmarking Study.
• Authors of publication: Bot, Marek; Gorbachev, Vladimir M.; Tsybizova, Alexandra; Chen, Peter
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2020
• a: 19.8956 ± 0.0001 Å
• b: 18.1458 ± 0.0002 Å
• c: 19.4211 ± 0.0001 Å
• α: 90°
• β: 91.388 ± 0.001°
• γ: 90°
• Cell volume: 7009.38 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No