Information card for entry 7703786

Structure parameters

• Formula: C114 H88 B5 Cl4 N8 O11
• Calculated formula: C114 H88 B5 Cl4 N8 O11
• 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: 12.73 ± 0.0002 Å
• b: 13.2386 ± 0.0002 Å
• c: 15.2532 ± 0.0002 Å
• α: 84.424 ± 0.001°
• β: 74.941 ± 0.001°
• γ: 88.598 ± 0.001°
• Cell volume: 2470.56 ± 0.06 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1097
• 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: Yes
• Has Fobs: No