Information card for entry 4036111

Structure parameters

• Formula: C28 H26 Br2 N6
• Calculated formula: C28 H26 Br2 N6
• SMILES: Brc1n(nnc1c1cc(ccc1)c1nnn(c1Br)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 43.4863 ± 0.0009 Å
• b: 7.3787 ± 0.0001 Å
• c: 16.9153 ± 0.0003 Å
• α: 90°
• β: 106.333 ± 0.001°
• γ: 90°
• Cell volume: 5208.61 ± 0.16 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No