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Information card for entry 4029773
Preview
| Coordinates | 4029773.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C63 H97 N8 O6 P S |
|---|---|
| Calculated formula | C63 H97 N8 O6 P S |
| Title of publication | NMR studies of anion-induced conformational changes in diindolylureas and diindolylthioureas. |
| Authors of publication | Makuc, Damjan; Hiscock, Jennifer R.; Light, Mark E.; Gale, Philip A.; Plavec, Janez |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2011 |
| Journal volume | 7 |
| Pages of publication | 1205 - 1214 |
| a | 11.3537 ± 0.0003 Å |
| b | 15.5301 ± 0.0004 Å |
| c | 18.6701 ± 0.0005 Å |
| α | 81.989 ± 0.002° |
| β | 76.082 ± 0.002° |
| γ | 78.338 ± 0.001° |
| Cell volume | 3115.09 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1427 |
| Residual factor for significantly intense reflections | 0.0779 |
| Weighted residual factors for significantly intense reflections | 0.1773 |
| Weighted residual factors for all reflections included in the refinement | 0.2069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029773.cif |
| 178476 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97. |
4029773.cif |
| 120293 | 2014-07-14 | cif/ Adding structures of 4029773 via cif-deposit CGI script. |
4029773.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.