Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7708072
Preview
| Coordinates | 7708072.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H28 Cl4 In N |
|---|---|
| Calculated formula | C12 H28 Cl4 In N |
| SMILES | [In](Cl)([Cl-])(Cl)Cl.[N+](CCC)(CCC)(CCC)CCC |
| Title of publication | Two In-based organic‒inorganic hybrid compounds with reversible phase transition derived from the order‒disorder changes of cations or anions |
| Authors of publication | Zhang, Yin-Qiang; Xu, Guan-Cheng; Li, Min |
| Journal of publication | Dalton Transactions |
| Year of publication | 2021 |
| a | 13.6589 ± 0.001 Å |
| b | 16.4433 ± 0.0012 Å |
| c | 17.4222 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3913 ± 0.5 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0678 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268111 (current) | 2021-08-18 | cif/ Adding structures of 7708069, 7708070, 7708071, 7708072 via cif-deposit CGI script. |
7708072.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.