Information card for entry 7703782

Structure parameters

• Formula: C76 H84 B6 N8 O12
• Calculated formula: C76 H83.9994 B6 N8 O12
• Title of publication: Boronic, diboronic and boric acid esters of 1,8-naphthalenediol - synthesis, structure and formation of boronium salts.
• Authors of publication: Manankandayalage, Chamila P.; Unruh, Daniel K.; Krempner, Clemens
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 15
• Pages of publication: 4834 - 4842
• a: 16.7035 ± 0.0001 Å
• b: 16.7035 ± 0.0001 Å
• c: 23.095 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5580.38 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No