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Information card for entry 4123293
Preview
| Coordinates | 4123293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H21 F6 N3 O5 |
|---|---|
| Calculated formula | C27 H21 F6 N3 O5 |
| SMILES | FC(F)(F)c1cc(NC(=O)Nc2cc(ccc2c2ccc(cc2)C(=O)OC)C(=O)OC)cc(c1)C(F)(F)F.N#CC |
| Title of publication | Turning on catalysis: incorporation of a hydrogen-bond-donating squaramide moiety into a zr metal-organic framework. |
| Authors of publication | McGuirk, C. Michael; Katz, Michael J.; Stern, Charlotte L.; Sarjeant, Amy A.; Hupp, Joseph T.; Farha, Omar K.; Mirkin, Chad A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 2 |
| Pages of publication | 919 - 925 |
| a | 10.8859 ± 0.0004 Å |
| b | 11.4845 ± 0.0005 Å |
| c | 11.4884 ± 0.0005 Å |
| α | 70.106 ± 0.0018° |
| β | 71.073 ± 0.002° |
| γ | 89.5 ± 0.0019° |
| Cell volume | 1269.17 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.02 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.864 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123293.cif |
| 179034 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32. |
4123293.cif |
| 130629 | 2015-02-04 | cif/ Updating files of 4123292, 4123293 Original log message: Adding full bibliography for 4123292--4123293.cif. |
4123293.cif |
| 129868 | 2015-01-17 | cif/ Adding structures of 4123293 via cif-deposit CGI script. |
4123293.cif |
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Users of the data should acknowledge the original authors of the
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