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Information card for entry 7202850
Preview
| Coordinates | 7202850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C74 H80 Ba O18 U |
|---|---|
| Calculated formula | C74 H80 Ba O18 U |
| SMILES | [U]123(Oc4c5cc(cc4Cc4c(O1)c(cc(c4)c1ccccc1)COCc1c(O2)c(cc(c1)c1ccccc1)Cc1c(O3)c(cc(c1)c1ccccc1)COC5)c1ccccc1)(=[O][Ba]123456789[O]%10CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]7CC[O]8CC[O]9CC%10)=O |
| Title of publication | Versatility of {M(30-crown-10)} (M = K+, Ba2+) as a guest in UO22+ complexes of [3.1.3.1]- and [3.3.3]homooxacalixarenes |
| Authors of publication | Bernardo Masci; Pierre Thuéry |
| Journal of publication | CrystEngComm |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 582 |
| a | 25.358 ± 0.001 Å |
| b | 12.341 ± 0.0009 Å |
| c | 23.866 ± 0.0015 Å |
| α | 90° |
| β | 114.062 ± 0.004° |
| γ | 90° |
| Cell volume | 6819.7 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0765 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1524 |
| Weighted residual factors for all reflections included in the refinement | 0.1601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7202850.cif |
| 180359 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/28. |
7202850.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202850.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202850.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202850.cif |
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