Information card for entry 4109050

Structure parameters

• Common name: (BBV)3(HPTS)2.2CH3OH.2H2O
• Formula: C108 H102 B6 N6 O36 S6
• Calculated formula: C108 H102 B6 N6 O36 S6
• SMILES: B(c1cc(ccc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1cccc(B(OC)O)c1)(O)O.B(O)(c1cc(ccc1)C[n+]1ccc(cc1)c1cc[n+](Cc2cc(B(O)O)ccc2)cc1)O.O=S(=O)(c1cc(S(=O)(=O)[O-])c2ccc3c(cc(c4ccc1c2c34)O)S(=O)(=O)[O-])[O-].CO.O.B(c1cc(ccc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1cccc(B(OC)O)c1)(O)O.O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(c4ccc1c2c34)O.CO.O
• Title of publication: Boronic Acid-Based Bipyridinium Salts as Tunable Receptors for Monosaccharides and α-Hydroxycarboxylates
• Authors of publication: Soya Gamsey; Aaron Miller; Marilyn M. Olmstead; Christine M. Beavers; Lacie C. Hirayama; Sulolit Pradhan; Ritchie A. Wessling; Bakthan Singaram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1278 - 1286
• a: 9.593 ± 0.0012 Å
• b: 13.911 ± 0.0017 Å
• c: 20.342 ± 0.002 Å
• α: 102.126 ± 0.002°
• β: 90.323 ± 0.002°
• γ: 105.605 ± 0.002°
• Cell volume: 2550.6 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1565
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No