Information card for entry 1505491

Structure parameters

• Formula: C15 H18 B Cl F5 I
• Calculated formula: C15 H18 B Cl F5 I
• SMILES: [I+](/C=C(Cl)\CC1(F)CCCC1)c1ccc(C)cc1.[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: 6.497 ± 0.003 Å
• b: 17.382 ± 0.007 Å
• c: 15.516 ± 0.007 Å
• α: 90°
• β: 97.91 ± 0.03°
• γ: 90°
• Cell volume: 1735.6 ± 1.3 ų
• Cell temperature: 93.1 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: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No