Information card for entry 4036114

Structure parameters

• Formula: C32.25 H36 B Br3 F4 N7 O0.25
• Calculated formula: C32.25 H36 B Br3 F4 N7 O0.25
• 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: 16.0488 ± 0.0005 Å
• b: 17.2391 ± 0.0007 Å
• c: 17.3999 ± 0.0005 Å
• α: 118.013 ± 0.002°
• β: 112.079 ± 0.002°
• γ: 93.597 ± 0.002°
• Cell volume: 3766.1 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.229
• Weighted residual factors for all reflections included in the refinement: 0.2575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No