Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7228397
Preview
| Coordinates | 7228397.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H38 Ca I2 N2 O8 |
|---|---|
| Calculated formula | C18 H38 Ca I2 N2 O8 |
| SMILES | [I-].C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[Ca]23456([O]=CN(C)C)[O]=CN(C)C.[I-] |
| Title of publication | An in situ formed Ca2±-crown ether complex and its use in CO2-fixation reactions with terminal and internal epoxides |
| Authors of publication | Steinbauer, J.; Spannenberg, A.; Werner, T. |
| Journal of publication | Green Chem. |
| Year of publication | 2017 |
| a | 7.4395 ± 0.0002 Å |
| b | 10.2984 ± 0.0003 Å |
| c | 10.4052 ± 0.0003 Å |
| α | 118.125 ± 0.0006° |
| β | 94.6199 ± 0.0007° |
| γ | 92.7499 ± 0.0007° |
| Cell volume | 697.42 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0173 |
| Residual factor for significantly intense reflections | 0.0158 |
| Weighted residual factors for significantly intense reflections | 0.0361 |
| Weighted residual factors for all reflections included in the refinement | 0.0369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197592 (current) | 2017-06-07 | cif/ Adding structures of 7228397, 7228398 via cif-deposit CGI script. |
7228397.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.