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Information card for entry 7122383
Preview
| Coordinates | 7122383.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H67 O6 P |
|---|---|
| Calculated formula | C70 H67 O6 P |
| Title of publication | Neutral and anionic phosphate-diesters as molecular templates for the encapsulation of a water dimer. |
| Authors of publication | Gupta, Vivek; Santra, Biswajit; Mandal, Debdeep; Das, Shubhajit; Narayanan, Ramakirushnan Suriya; Kalita, Pankaj; Rao, D. Krishna; Schulzke, Carola; Pati, Swapan K.; Chandrasekhar, Vadapalli; Jana, Anukul |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 84 |
| Pages of publication | 11913 - 11916 |
| a | 10.6501 ± 0.0003 Å |
| b | 37.3357 ± 0.0007 Å |
| c | 14.6867 ± 0.0003 Å |
| α | 90° |
| β | 97.195 ± 0.002° |
| γ | 90° |
| Cell volume | 5793.9 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0583 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7122383.cif |
| 228480 | 2019-11-17 | cif/ Updating files of 7122383, 7122384, 7122385, 7122386 Original log message: Adding full bibliography for 7122383--7122386.cif. |
7122383.cif |
| 211200 | 2018-09-28 | cif/ Adding structures of 7122383, 7122384, 7122385, 7122386 via cif-deposit CGI script. |
7122383.cif |
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Users of the data should acknowledge the original authors of the
structural data.