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Information card for entry 4504267
Preview
| Coordinates | 4504267.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29.33333 H20 N4 O8.66667 S0.66667 |
|---|---|
| Calculated formula | C29.3333 H20 N4 O8.66667 S0.666667 |
| SMILES | C1(=O)c2c3c4c(C(=O)N(C(=O)c4cc2)c2ccc(cc2C)N(=O)=O)ccc3C(=O)N1c1ccc(cc1C)N(=O)=O.CS(=O)C |
| Title of publication | The Role of Cocrystals in Solid-State Synthesis: Cocrystal-Controlled Solid-State Synthesis of Imides |
| Authors of publication | Cheney, Miranda L.; McManus, Gregory J.; Perman, Jason A.; Wang, Zhenqiang; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 4 |
| Pages of publication | 616 |
| a | 11.309 ± 0.003 Å |
| b | 12.204 ± 0.004 Å |
| c | 16.403 ± 0.005 Å |
| α | 89.651 ± 0.006° |
| β | 77.343 ± 0.005° |
| γ | 64.623 ± 0.006° |
| Cell volume | 1985.8 ± 1 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 | 0.2714 |
| Residual factor for significantly intense reflections | 0.0915 |
| Weighted residual factors for significantly intense reflections | 0.2108 |
| Weighted residual factors for all reflections included in the refinement | 0.2723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.741 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504267.cif |
| 259535 | 2020-12-04 | cif/4: Fixing Z values and formulae |
4504267.cif |
| 179577 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/42. |
4504267.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504267.cif |
| 45012 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504267 via cif-deposit CGI script. |
4504267.cif |
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