Information card for entry 7036671

Structure parameters

• Formula: C28 H14 B F15 O2
• Calculated formula: C28 H14 B F15 O2
• SMILES: c1(c(c(c(c(c1F)[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1ccc([o+]c1CCCC)OC)F)F)F)F
• Title of publication: Lewis acid-base 1,2-addition reactions: synthesis of pyrylium borates from en-ynoate precursors.
• Authors of publication: Wilkins, Lewis C.; Hamilton, Hugh B.; Kariuki, Benson M.; Hashmi, A Stephen K; Hansmann, Max M.; Melen, Rebecca L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 5929 - 5932
• a: 10.9906 ± 0.0003 Å
• b: 16.036 ± 0.0004 Å
• c: 14.4145 ± 0.0003 Å
• α: 90°
• β: 91.562 ± 0.002°
• γ: 90°
• Cell volume: 2539.54 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No