Information card for entry 7119550

Structure parameters

• Formula: C13 H23 N3 O4
• Calculated formula: C13 H23 N3 O4
• SMILES: O1CCCc2nnn(c2)CCOCCOCCOCC1
• 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: 4.685 ± 0.0003 Å
• b: 9.3425 ± 0.0008 Å
• c: 17.35 ± 0.0014 Å
• α: 90.082 ± 0.005°
• β: 90.335 ± 0.0007°
• γ: 104.252 ± 0.003°
• Cell volume: 736.01 ± 0.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2438
• Weighted residual factors for all reflections included in the refinement: 0.2528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No