Information card for entry 7037995

Structure parameters

• Common name: Tetraethyl Ammonium Fluoride complex of Vasarene [4]
• Formula: C34 H40 F N O9
• Calculated formula: C34 H40 F N O9
• SMILES: c1c2[C@@]3(C(=O)c4ccccc4[C@]3(O)Oc2cc2c1[C@]1([C@](c3ccccc3C1=O)(O2)O)O)O.C(C)[N+](CC)(CC)CC.CCO.[F-]
• Title of publication: Selective recognition of fluoride salts by vasarenes: a key role of a self-assembled in situ dimeric entity via an exceptionally short [O-H-O](-) H-bond.
• Authors of publication: Bengiat, R.; Gil, M.; Klein, A.; Bogoslavsky, B.; Cohen, S.; Dubnikova, F.; Yardeni, G.; Zilbermann, I.; Almog, J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8734 - 8739
• a: 9.5145 ± 0.0007 Å
• b: 16.653 ± 0.001 Å
• c: 9.5978 ± 0.0007 Å
• α: 90°
• β: 94.788 ± 0.001°
• γ: 90°
• Cell volume: 1515.42 ± 0.18 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No