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Information card for entry 4506718
Preview
| Coordinates | 4506718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H44 N4 O10 |
|---|---|
| Calculated formula | C34 H44 N4 O10 |
| Title of publication | Effect of Preorganization on the Polymorphism and Cocrystallization of a Squaramide Compound |
| Authors of publication | Prohens, Rafel; Portell, Anna; Alcob Xavier |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 4548 |
| a | 11.41571 ± 0.00009 Å |
| b | 10.98858 ± 0.0001 Å |
| c | 8.19298 ± 0.00005 Å |
| α | 86.5493 ± 0.0004° |
| β | 99.3077 ± 0.0004° |
| γ | 122.358 ± 0.0004° |
| Cell volume | 856.303 ± 0.012 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor R(I) for significantly intense reflections | 3.5913 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54175 Å |
| Diffraction radiation type | CuKα |
| 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. |
4506718.cif |
| 179603 | 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 4/50/67. |
4506718.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506718.cif |
| 71776 | 2013-01-21 | cif/ Adding structures of 4506718 via cif-deposit CGI script. |
4506718.cif |
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Users of the data should acknowledge the original authors of the
structural data.