Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7218969
Preview
| Coordinates | 7218969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H15 Cl O3 |
|---|---|
| Calculated formula | C17 H15 Cl O3 |
| SMILES | c1(ccc(cc1)/C=C/C(=O)c1cc(c(cc1)OC)OC)Cl |
| Title of publication | IR spectroscopy as a probe for C‒H⋯X hydrogen bonded supramolecular synthons |
| Authors of publication | Saha, Subhankar; Rajput, Lalit; Joseph, Sumy; Mishra, Manish Kumar; Ganguly, Somnath; Desiraju, Gautam R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 6 |
| Pages of publication | 1273 |
| a | 15.0137 ± 0.0018 Å |
| b | 5.7145 ± 0.0007 Å |
| c | 17.311 ± 0.002 Å |
| α | 90° |
| β | 105.671 ± 0.007° |
| γ | 90° |
| Cell volume | 1430 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0331 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180520 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89. |
7218969.cif |
| 133205 | 2015-03-06 | cif/ Updating files of 7218966, 7218967, 7218968, 7218969, 7218970, 7218971, 7218972, 7218973, 7218974 Original log message: Adding full bibliography for 7218966--7218974.cif. |
7218969.cif |
| 128034 | 2014-12-02 | cif/ Adding structures of 7218966, 7218967, 7218968, 7218969, 7218970, 7218971, 7218972, 7218973, 7218974 via cif-deposit CGI script. |
7218969.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.