Information card for entry 4508706

Structure parameters

• Formula: C18 H12 B2 O4
• Calculated formula: C18 H12 B2 O4
• SMILES: B1(c2ccccc2)Oc2cc3c(cc2O1)OB(c1ccccc1)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: 11.2128 ± 0.0009 Å
• b: 5.9293 ± 0.0005 Å
• c: 22.0413 ± 0.0019 Å
• α: 90°
• β: 95.928 ± 0.002°
• γ: 90°
• Cell volume: 1457.6 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No