Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545227
Preview
| Coordinates | 1545227.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C83.88 H93 Cl4 N4 O6 |
|---|---|
| Calculated formula | C83.875 H93 Cl4 N4 O6 |
| Title of publication | Stereoselective Synthesis of Lower and Upper Rim Functionalized Tetra-α Isomers of Calix[4]pyrroles. |
| Authors of publication | Díaz-Moscoso, Alejandro; Hernández-Alonso, Daniel; Escobar, Luis; Arroyave, Frank A.; Ballester, Pablo |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 1 |
| Pages of publication | 226 - 229 |
| a | 23.5226 ± 0.0008 Å |
| b | 21.9096 ± 0.0009 Å |
| c | 30.3857 ± 0.0011 Å |
| α | 90° |
| β | 102.06 ± 0.0011° |
| γ | 90° |
| Cell volume | 15314.3 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1058 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.1983 |
| Weighted residual factors for all reflections included in the refinement | 0.2277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191319 (current) | 2017-02-04 | cif/ Adding structures of 1545227 via cif-deposit CGI script. |
1545227.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.