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Information card for entry 4123553
Preview
| Coordinates | 4123553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H54 N12 O14 S4 |
|---|---|
| Calculated formula | C40 H54 N12 O14 S4 |
| Title of publication | Regulating the Architectures of Hydrogen-Bonded Frameworks through Topological Enforcement. |
| Authors of publication | Liu, Yuzhou; Xiao, Wenchang; Yi, Jin Ju; Hu, Chunhua; Park, Sang-Jae; Ward, Michael D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 9 |
| Pages of publication | 3386 - 3392 |
| a | 7.3536 ± 0.0014 Å |
| b | 12.29 ± 0.002 Å |
| c | 17.228 ± 0.003 Å |
| α | 98.787 ± 0.002° |
| β | 92.441 ± 0.002° |
| γ | 94.135 ± 0.002° |
| Cell volume | 1532.4 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0935 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.161 |
| Weighted residual factors for all reflections included in the refinement | 0.1743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4123553.cif |
| 179037 | 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 4/12/35. |
4123553.cif |
| 134701 | 2015-04-04 | cif/ Adding structures of 4123553 via cif-deposit CGI script. |
4123553.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.