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Information card for entry 7052801
Preview
Coordinates | 7052801.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | LMBNa |
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Formula | C16 H14.5 B Na O7.25 |
Calculated formula | C16 H12 B Na O7.25 |
SMILES | O=C1[C@H](c3ccccc3)O[B]3(O[C@@H](c4ccccc4)C(=O)O3)O1.O.[Na+].O |
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 | 16.2846 ± 0.0019 Å |
b | 8.488 ± 0.001 Å |
c | 24.322 ± 0.003 Å |
α | 90° |
β | 105.077 ± 0.001° |
γ | 90° |
Cell volume | 3246.2 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0495 |
Residual factor for significantly intense reflections | 0.0391 |
Weighted residual factors for significantly intense reflections | 0.0907 |
Weighted residual factors for all reflections included in the refinement | 0.097 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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