Information card for entry 7119552

Structure parameters

• Formula: C74 H84 B2 I2 N6 Na2 O8
• Calculated formula: C74 H84 B2 I2 N6 Na2 O8
• SMILES: [Na]123456[O]7CCN8[N]4=[N]5(C(=C8I)CCC[O]3CC[O]2CC[O]1CC7)[Na]12345[O]7CCN8[N]4=[N]56C(=C8I)CCC[O]3CC[O]2CC[O]1CC7.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Halogen-bond-based cooperative ion-pair recognition by a crown-ether-embedded 5-iodo-1,2,3-triazole.
• Authors of publication: Tepper, Ronny; Schulze, Benjamin; Bellstedt, Peter; Heidler, Jan; Görls, Helmar; Jäger, Michael; Schubert, Ulrich S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 2260 - 2263
• a: 19.2642 ± 0.0003 Å
• b: 15.3487 ± 0.0003 Å
• c: 25.2243 ± 0.0004 Å
• α: 90°
• β: 110.456 ± 0.001°
• γ: 90°
• Cell volume: 6988 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• 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: 0.0303
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No