Information card for entry 7052800

Structure parameters

• Common name: LMBNa
• Formula: C32 H28 B2 Na2 O14
• Calculated formula: C32 H24 B2 Na2 O14
• Title of publication: Synthesis, growth and characterization of a third-order nonlinear optical crystal based on the borate ester with sodium supporting its structural framework
• Authors of publication: Sun, Zhihua; Chen, Tianliang; Cai, Ning-ning; Chen, Jing-wei; Li, Lina; Wang, Yan; Luo, Junhua; Hong, Maochun
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 12
• Pages of publication: 2804
• a: 16.404 ± 0.005 Å
• b: 8.524 ± 0.005 Å
• c: 24.609 ± 0.005 Å
• α: 90 ± 0.005°
• β: 105.465 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3316 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No