Information card for entry 7119551

Structure parameters

• Formula: C13 H23 F12 N3 Na2 O4 P2
• Calculated formula: C13 H23 F12 N3 Na2 O4 P2
• SMILES: c1c2n3n4n1CC[O]1CC[O]5CC[O]6CC[O](CCC2)[Na]236([F][P](F)(F)([F]2)(F)F)[F][P](F)(F)(F)(F)[F][Na]415
• 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: 9.6377 ± 0.0008 Å
• b: 13.88 ± 0.0009 Å
• c: 10.0595 ± 0.0008 Å
• α: 90°
• β: 117.921 ± 0.003°
• γ: 90°
• Cell volume: 1189.03 ± 0.16 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.266
• Weighted residual factors for all reflections included in the refinement: 0.2759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No