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Information card for entry 7226414
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| Coordinates | 7226414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H51 Cl N4 O2 S |
|---|---|
| Calculated formula | C31 H51 Cl N4 O2 S |
| SMILES | s1c(ncc1C)NC(=O)Nc1cccc2c1cccc2.[N+](CCCC)(CCCC)(CCCC)CCCC.[Cl-].O |
| Title of publication | Conformational adjustments over synthons of urea and thiourea based assemblies |
| Authors of publication | Phukan, Nithi; Baruah, Jubaraj B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 40 |
| Pages of publication | 7753 |
| a | 8.4037 ± 0.0012 Å |
| b | 10.2399 ± 0.0015 Å |
| c | 19.874 ± 0.003 Å |
| α | 97.051 ± 0.007° |
| β | 95.211 ± 0.007° |
| γ | 94.056 ± 0.007° |
| Cell volume | 1684.5 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0738 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226414.cif |
| 188093 | 2016-11-08 | cif/ Updating files of 7226405, 7226406, 7226407, 7226408, 7226409, 7226410, 7226411, 7226412, 7226413, 7226414, 7226415, 7226416 Original log message: Adding full bibliography for 7226405--7226416.cif. |
7226414.cif |
| 186102 | 2016-09-01 | cif/ Adding structures of 7226405, 7226406, 7226407, 7226408, 7226409, 7226410, 7226411, 7226412, 7226413, 7226414, 7226415, 7226416 via cif-deposit CGI script. |
7226414.cif |
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Users of the data should acknowledge the original authors of the
structural data.