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Information card for entry 4115934
Preview
| Coordinates | 4115934.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (K-crypt)2Bi2 |
|---|---|
| Formula | C36 H72 Bi2 K2 N4 O12 |
| Calculated formula | C36 H72 Bi2 K2 N4 O12 |
| SMILES | [Bi-][Bi-].[K]1234567[O]8CC[N]19CC[O]2CC[O]3CC[N]4(CC[O]5CC[O]6CC9)CC[O]7CC8.[K]1234567[O]8CC[N]19CC[O]2CC[O]3CC[N]4(CC[O]5CC[O]6CC9)CC[O]7CC8 |
| Title of publication | A Naked Diatomic Molecule of Bismuth, [Bi2]2-, with a Short Bi-Bi Bond: Synthesis and Structure |
| Authors of publication | Li Xu; Svilen Bobev; Jaouad El-Bahraoui; Slavi C. Sevov |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2000 |
| Journal volume | 122 |
| Pages of publication | 1838 - 1839 |
| a | 12.22 ± 0.001 Å |
| b | 12.22 Å |
| c | 28.927 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3740.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0341 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4115934.cif |
| 178930 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/59. |
4115934.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115934.cif |
| 70498 | 2012-12-26 | cif/ Adding structures of 4115934 via cif-deposit CGI script. |
4115934.cif |
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Users of the data should acknowledge the original authors of the
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