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Information card for entry 4509769
Preview
| Coordinates | 4509769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H52 Cl6 N12 O17 S4 |
|---|---|
| Calculated formula | C35 H52 Cl6 N12 O17 S4 |
| Title of publication | Molecular Capsules in Modular Frameworks |
| Authors of publication | Liu, Yuzhou; Ward, Michael D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 9 |
| Pages of publication | 3859 |
| a | 12.669 ± 0.002 Å |
| b | 14.264 ± 0.003 Å |
| c | 15.6 ± 0.003 Å |
| α | 103.371 ± 0.007° |
| β | 90.607 ± 0.007° |
| γ | 108.628 ± 0.007° |
| Cell volume | 2588.1 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4509769.cif |
| 179633 | 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 4/50/97. |
4509769.cif |
| 97483 | 2014-01-29 | cif/ Adding structures of 4509766, 4509767, 4509768, 4509769, 4509770 via cif-deposit CGI script. |
4509769.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.