Information card for entry 2202180

Structure parameters

• Chemical name: D-Mannitol 1,6-dibenzoate-2:4, 3:5-O2:O4, O3:O5 bis(phenylboronate)
• Formula: C32 H28 B2 O8
• Calculated formula: C32 H28 B2 O8
• SMILES: C([C@H]1[C@H]2[C@H]([C@H](COC(=O)c3ccccc3)OB(c3ccccc3)O2)OB(c2ccccc2)O1)OC(=O)c1ccccc1
• Title of publication: 1,6-Dibenzoyloxy-2:4,3:5-<i>O</i>^2^:<i>O</i>^4^,<i>O</i>^3^:<i>O</i>^5^-bis(phenylboronoyloxy)-<small>D</small>-mannitol
• Authors of publication: Duggan, Peter D.; Humphrey, David G.; Price, David J.; Tyndall, Edward M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o372 - o373
• a: 5.9646 ± 0.0001 Å
• b: 18.0749 ± 0.0003 Å
• c: 25.8911 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2791.31 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes