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Information card for entry 7052801
Preview
| Coordinates | 7052801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | LMBNa |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287753 (current) | 2023-11-23 | Fixing Z values and formulae |
7052801.cif |
| 180082 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28. |
7052801.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052801.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052801.cif |
| 31364 | 2011-12-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7052800, 7052801 via cif-deposit CGI script. |
7052801.cif |
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Users of the data should acknowledge the original authors of the
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