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Information card for entry 7219621
Preview
| Coordinates | 7219621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H36 Bi Cl6 N3 |
|---|---|
| Calculated formula | C12 H36 Bi Cl6 N3 |
| SMILES | C(C)[NH2+]CC.[Bi]([Cl-])([Cl-])([Cl-])(Cl)(Cl)Cl.CC[NH2+]CC.CC[NH2+]CC |
| Title of publication | Bulk crystal growth and characterization of semi-organic nonlinear optical crystal tri-diethylammonium hexachlorobismuthate (TDCB) |
| Authors of publication | Liu, Guangfeng; Liu, Jie; Zheng, Xiaoxin; Liu, Yang; Yuan, Dongsheng; Zhang, Xixia; Gao, Zeliang; Tao, Xutang |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 12 |
| Pages of publication | 2569 |
| a | 14.699 ± 0.004 Å |
| b | 14.699 ± 0.004 Å |
| c | 19.102 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3574.3 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 161 |
| Hermann-Mauguin space group symbol | R 3 c :H |
| Hall space group symbol | R 3 -2"c |
| Residual factor for all reflections | 0.0109 |
| Residual factor for significantly intense reflections | 0.0109 |
| Weighted residual factors for significantly intense reflections | 0.0295 |
| Weighted residual factors for all reflections included in the refinement | 0.0295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219621.cif |
| 180527 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/96. |
7219621.cif |
| 134917 | 2015-04-06 | cif/ Updating files of 7219621 Original log message: Adding full bibliography for 7219621.cif. |
7219621.cif |
| 132190 | 2015-02-21 | cif/ Adding structures of 7219621 via cif-deposit CGI script. |
7219621.cif |
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