Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7042398
Preview
| Coordinates | 7042398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | B Ca O3 Rb |
|---|---|
| Calculated formula | B Ca O3 Rb |
| SMILES | B([O-])([O-])[O-].[Rb+].[Ca+2] |
| Title of publication | ACaBO3 (A = Cs, Rb): two new cubic borates with isolated BO3 groups. |
| Authors of publication | Wen, Ming; Wu, Hongping; Su, Xin; Lu, Juanjuan; Yang, Zhihua; Wu, Xiaohong; Pan, Shilie |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 15 |
| Pages of publication | 4968 - 4974 |
| a | 7.43 ± 0.006 Å |
| b | 7.43 ± 0.006 Å |
| c | 7.43 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 410.2 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 198 |
| Hermann-Mauguin space group symbol | P 21 3 |
| Hall space group symbol | P 2ac 2ab 3 |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0479 |
| Weighted residual factors for all reflections included in the refinement | 0.0498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7042398.cif |
| 196464 | 2017-05-06 | cif/ Updating files of 7042398, 7042399 Original log message: Adding full bibliography for 7042398--7042399.cif. |
7042398.cif |
| 194145 | 2017-03-10 | cif/ Adding structures of 7042398, 7042399 via cif-deposit CGI script. |
7042398.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.