Information card for entry 7113480

Structure parameters

• Common name: LE97D
• Formula: C21 H21 B3 O6
• Calculated formula: C21 H21 B3 O6
• SMILES: B1(OB(OB(O1)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC
• Title of publication: Improved transparency‒nonlinearity trade-off with boroxine-based octupolar molecules
• Authors of publication: Alcaraz, Gilles; Euzenat, Lisenn; Mongin, Olivier; Katan, Claudine; Ledoux, Isabelle; Zyss, Joseph; Blanchard-Desce, Mireille; Vaultier, Michel
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 22
• Pages of publication: 2766 - 2767
• a: 9.0568 ± 0.0002 Å
• b: 14.1334 ± 0.0004 Å
• c: 16.9564 ± 0.0007 Å
• α: 90°
• β: 104.571 ± 0.001°
• γ: 90°
• Cell volume: 2100.67 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1462
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104899
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No