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Information card for entry 4085031
Preview
| Coordinates | 4085031.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C84 H104 B4 O16 P4 |
|---|---|
| Calculated formula | C84 H104 B4 O16 P4 |
| Title of publication | Synthesis of Borophosphonate Cage Compounds: Influence of Substituent and Concentration Effects on Product Distribution in Condensation Reactions of Aryl Phosphonic Acids and Boronic Acids |
| Authors of publication | Liu, Qian; Contrella, Nathan D.; Filatov, Alexander S.; Jordan, Richard F. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 1 |
| Pages of publication | 254 |
| a | 13.9467 ± 0.0013 Å |
| b | 13.9467 ± 0.0013 Å |
| c | 29.586 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5754.8 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.0652 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1593 |
| Weighted residual factors for all reflections included in the refinement | 0.1615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4085031.cif |
| 178739 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/50. |
4085031.cif |
| 130803 | 2015-02-04 | cif/ Updating files of 4085030, 4085031, 4085032 Original log message: Adding full bibliography for 4085030--4085032.cif. |
4085031.cif |
| 128682 | 2014-12-13 | cif/ Adding structures of 4085030, 4085031, 4085032 via cif-deposit CGI script. |
4085031.cif |
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Users of the data should acknowledge the original authors of the
structural data.