Information card for entry 4036112

Structure parameters

• Formula: C31 H36 B2 F8 I2 N6 O
• Calculated formula: C31 H36 B2 F8 I2 N6 O
• Title of publication: Anion receptors based on halogen bonding with halo-1,2,3-triazoliums.
• Authors of publication: Tepper, Ronny; Schulze, Benjamin; Jäger, Michael; Friebe, Christian; Scharf, Daniel H.; Görls, Helmar; Schubert, Ulrich S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 3139 - 3150
• a: 22.7691 ± 0.0008 Å
• b: 11.3418 ± 0.0004 Å
• c: 28.9887 ± 0.001 Å
• α: 90°
• β: 103.8 ± 0.001°
• γ: 90°
• Cell volume: 7270 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No