Information card for entry 1548379

Structure parameters

• Formula: C72 H47 B F24 N2
• Calculated formula: C72 H46.5 B F24 N2
• Title of publication: NMR Study of Solvation Effect on the Geometry of Proton-Bound Homodimers of Increasing Size.
• Authors of publication: Gurinov, Andrei A.; Denisov, Gleb S.; Borissova, Alexandra O.; Goloveshkin, Alexander S.; Greindl, Julian; Limbach, Hans-Heinrich; Shenderovich, Ilya G.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 45
• Pages of publication: 8697 - 8705
• a: 24.307 ± 0.004 Å
• b: 18.043 ± 0.003 Å
• c: 19.611 ± 0.004 Å
• α: 90°
• β: 133.202 ± 0.003°
• γ: 90°
• Cell volume: 6270 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.098
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No