Information card for entry 7119549

Structure parameters

• Formula: C13 H22 I N3 O4
• Calculated formula: C13 H22 I N3 O4
• SMILES: Ic1n2nnc1CCCOCCOCCOCCOCC2
• 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: 8.5607 ± 0.0002 Å
• b: 14 ± 0.0003 Å
• c: 14.277 ± 0.0002 Å
• α: 90°
• β: 106.91 ± 0.001°
• γ: 90°
• Cell volume: 1637.11 ± 0.06 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0166
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections included in the refinement: 0.0342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No