Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7122385
Preview
| Coordinates | 7122385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C80 H88 N3 O6 P |
|---|---|
| Calculated formula | C80 H88 N3 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 | 16.4577 ± 0.0004 Å |
| b | 14.985 ± 0.0004 Å |
| c | 27.7532 ± 0.0008 Å |
| α | 90° |
| β | 96.392 ± 0.002° |
| γ | 90° |
| Cell volume | 6801.9 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0766 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1527 |
| Weighted residual factors for all reflections included in the refinement | 0.164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7122385.cif |
| 228480 | 2019-11-17 | cif/ Updating files of 7122383, 7122384, 7122385, 7122386 Original log message: Adding full bibliography for 7122383--7122386.cif. |
7122385.cif |
| 211200 | 2018-09-28 | cif/ Adding structures of 7122383, 7122384, 7122385, 7122386 via cif-deposit CGI script. |
7122385.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.