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Information card for entry 4123292
Preview
| Coordinates | 4123292.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H24 F6 N2 O7 S |
|---|---|
| Calculated formula | C30 H24 F6 N2 O7 S |
| 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 | 10.668 ± 0.0004 Å |
| b | 35.2141 ± 0.0014 Å |
| c | 7.6499 ± 0.0003 Å |
| α | 90° |
| β | 94.455 ± 0.002° |
| γ | 90° |
| Cell volume | 2865.11 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 6 |
| 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 | 0.0474 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4123292.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. |
4123292.cif |
| 130629 | 2015-02-04 | cif/ Updating files of 4123292, 4123293 Original log message: Adding full bibliography for 4123292--4123293.cif. |
4123292.cif |
| 129867 | 2015-01-17 | cif/ Adding structures of 4123292 via cif-deposit CGI script. |
4123292.cif |
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Users of the data should acknowledge the original authors of the
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