Information card for entry 7204479

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-(3'-nitrobenzo[d])-(4''-diethylaminobenzo[h])-1,3-dioxa-6-aza-2-boracyclonon-6-ene
• Formula: C23 H21 B Br N3 O4
• Calculated formula: C23 H21 B Br N3 O4
• SMILES: Brc1ccc(cc1)[B]12Oc3cc(N(=O)=O)ccc3[N]2=Cc2ccc(N(CC)CC)cc2O1
• Title of publication: Synthesis, crystal structures, and quadratic nonlinear optical properties in a series of push‒pull boronate derivatives
• Authors of publication: Horacio Reyes; Blanca M. Muñoz; Norberto Farfán; Rosa Santillan; Susana Rojas-Lima; Pascal G. Lacroix; Keitaro Nakatani
• Journal of publication: J. Mater. Chem.
• Year of publication: 2002
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2898 - 2903
• a: 11.27 ± 0.03 Å
• b: 16.565 ± 0.009 Å
• c: 12.27 ± 0.012 Å
• α: 90 ± 0.06°
• β: 107.45 ± 0.04°
• γ: 90 ± 0.09°
• Cell volume: 2185 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1605
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No