Information card for entry 4113392

Structure parameters

• Formula: C36 H44 B2 F8 I2 O6
• Calculated formula: C36 H44 B2 F8 I2 O6
• SMILES: C1COCCOCCOCCOCCOCCO1.c1(ccccc1)[I+]c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1(ccccc1)[I+]c1ccccc1
• Title of publication: Secondary Hypervalent I(III)...O Interactions: Synthesis and Structure of Hypervalent Complexes of Diphenyl-λ3-iodanes with 18-Crown-6
• Authors of publication: Masahito Ochiai; Takashi Suefuji; Kazunori Miyamoto; Norihiro Tada; Satoru Goto; Motoo Shiro; Shigeru Sakamoto; Kentaro Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 769 - 773
• a: 9.5023 ± 0.0004 Å
• b: 24.527 ± 0.001 Å
• c: 9.5248 ± 0.0005 Å
• α: 90°
• β: 117.567 ± 0.002°
• γ: 90°
• Cell volume: 1967.86 ± 0.16 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No