Information card for entry 1505492

Structure parameters

• Formula: C14 H18 B Cl F5 I
• Calculated formula: C14 H18 B Cl F5 I
• SMILES: [I+](c1ccc(cc1)C)C(=C(Cl)\CCCF)/CC.[B](F)(F)(F)[F-]
• Title of publication: Internal delivery of soft chlorine and bromine atoms: stereoselective synthesis of (E)-beta-halogenovinyl(aryl)-lambda3-iodanes through domino lambda3-iodanation-1,4-halogen shift-fluorination of alkynes.
• Authors of publication: Ochiai, Masahito; Hirobe, Masaya; Yoshimura, Akira; Nishi, Yoshio; Miyamoto, Kazunori; Shiro, Motoo
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 17
• Pages of publication: 3335 - 3338
• a: 12.92 ± 0.01 Å
• b: 9.946 ± 0.009 Å
• c: 13.64 ± 0.01 Å
• α: 90°
• β: 98.4 ± 0.1°
• γ: 90°
• Cell volume: 1734 ± 2 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No