Information card for entry 4508708

Structure parameters

• Formula: C24 H24 B2 O6
• Calculated formula: C24 H24 B2 O6
• SMILES: B1(c2cccc(c2)OC(C)C)Oc2cc3c(cc2O1)OB(c1cccc(c1)OC(C)C)O3
• Title of publication: Substituent Effects on the Structure and Supramolecular Assembly of Bis(dioxaborole)s Derived from 1,2,4,5-Tetrahydroxybenzene
• Authors of publication: Niu, Weijun; Smith, Mark D.; Lavigne, John J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1274
• a: 6.3967 ± 0.0005 Å
• b: 6.9843 ± 0.0006 Å
• c: 12.2171 ± 0.001 Å
• α: 95.919 ± 0.001°
• β: 104.683 ± 0.001°
• γ: 96.679 ± 0.001°
• Cell volume: 519.39 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No