Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121299
Preview
| Coordinates | 4121299.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | B12 Be12 Li Na5 O33 |
|---|---|
| Calculated formula | B12 Be12 Li Na5 O33 |
| SMILES | [Na+].[Na+].[Na+].[Na+].[Na+].[O-]B([O-])OB([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])OB([O-])[O-].[O-]B([O-])OB([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[Be+2].[Be+2].[Be+2].[Be+2].[Li+].[Be+2].[Be+2].[Be+2].[Be+2].[Be+2].[Be+2].[Be+2].[Be+2] |
| Title of publication | Deep-Ultraviolet Nonlinear Optical Materials: Na2Be4B4O11 and LiNa5Be12B12O33 |
| Authors of publication | Hongwei Huang; Lijuan Liu; Shifeng Jin; Wenjiao Yao; Yihe Zhang; Chuangtian Chen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 18319 - 18322 |
| a | 8.8552 ± 0.0015 Å |
| b | 22.8039 ± 0.0037 Å |
| c | 12.669 ± 0.00022 Å |
| α | 90° |
| β | 110.323 ± 0.0016° |
| γ | 90° |
| Cell volume | 2399 ± 0.6 Å3 |
| Cell temperature | 143.15 ± 0.02 K |
| Ambient diffraction temperature | 143.15 ± 0.02 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0557 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.0481 |
| Weighted residual factors for all reflections included in the refinement | 0.0528 |
| Goodness-of-fit parameter for significantly intense reflections | 1.2 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.19 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286259 (current) | 2023-09-07 | cif/4 Fixing Z values and formulae |
4121299.cif |
| 179014 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/12. |
4121299.cif |
| 107495 | 2014-03-19 | cif/ Adding structures of 4121299 via cif-deposit CGI script. |
4121299.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.