Information card for entry 7204477

Structure parameters

• Chemical name: 2-(phenyl)-(3'-nitrobenzo[d])-(4''-diethylaminobenzo[h])-1,3-dioxa-6-aza-2-boracyclonon-6-ene
• Formula: C23 H22 B N3 O4
• Calculated formula: C23 H22 B N3 O4
• SMILES: [B]12([N](=Cc3c(O1)cc(N(CC)CC)cc3)c1c(O2)cc(N(=O)=O)cc1)c1ccccc1
• 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: 11.1674 ± 0.0004 Å
• b: 7.763 ± 0.0003 Å
• c: 24.1683 ± 0.0009 Å
• α: 90°
• β: 90.73 ± 0.001°
• γ: 90°
• Cell volume: 2095.04 ± 0.14 ų
• Cell temperature: 569 ± 2 K
• Ambient diffraction temperature: 569 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No