Information card for entry 7037991

Structure parameters

• Common name: Bis Ninhydrin Resorcinol "chair" configuration
• Chemical name: (4S,12S,18S,26S)-4,12,18,26-Tetrahydroxy-13.17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24] hexacosa-1,3(14),6,8,10,15,19,21,23-nonaene-5,25-dione
• Formula: C26 H20 O9
• Calculated formula: C26 H20 O9
• SMILES: c1c2c(cc3c1O[C@]1(c4ccccc4C(=O)[C@@]31O)O)[C@]1([C@](c3ccccc3C1=O)(O2)O)O.OCC.c1c2c(cc3c1O[C@@]1(c4ccccc4C(=O)[C@]31O)O)[C@@]1([C@@](c3ccccc3C1=O)(O2)O)O.OCC
• 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: 10.811 ± 0.001 Å
• b: 7.864 ± 0.0008 Å
• c: 26.025 ± 0.003 Å
• α: 90°
• β: 99.56 ± 0.002°
• γ: 90°
• Cell volume: 2181.9 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.31
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No