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Information card for entry 4509341
Preview
| Coordinates | 4509341.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H30 N2 O7 |
|---|---|
| Calculated formula | C22 H30 N2 O7 |
| SMILES | O1c2c(OCCOCCOCCOCCOCC1)cccc2.c1(C(=O)N)cnccc1 |
| Title of publication | Crystal Engineering with Cocrystals of Benzo-[18]Crown-6 and Urea and Thiourea Derivatives |
| Authors of publication | Wishkerman, Sara; Bernstein, Joel; Hickey, Magali B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 3204 |
| a | 8.7791 ± 0.0014 Å |
| b | 9.6377 ± 0.0015 Å |
| c | 14.763 ± 0.002 Å |
| α | 85.584 ± 0.003° |
| β | 89.269 ± 0.003° |
| γ | 65.187 ± 0.002° |
| Cell volume | 1130.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 for all reflections | 0.1058 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.742 |
| 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. |
4509341.cif |
| 179629 | 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 4/50/93. |
4509341.cif |
| 97224 | 2014-01-29 | cif/ Adding structures of 4509341 via cif-deposit CGI script. |
4509341.cif |
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Users of the data should acknowledge the original authors of the
structural data.