Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7218181
Preview
| Coordinates | 7218181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4:morpholine 1/1 solvate |
|---|---|
| Formula | C32 H41 Br2 F4 N7 O5 |
| Calculated formula | C32 H41 Br2 F4 N7 O5 |
| SMILES | Brc1c(F)c(N2CCOCC2)c(N=Nc2c(N3CCOCC3)c(F)c(Br)c(F)c2N2CCOCC2)c(N2CCOCC2)c1F.O1CCNCC1 |
| Title of publication | Fluorinated azobenzenes with highly strained geometries for halogen bond-driven self-assembly in the solid state |
| Authors of publication | Bushuyev, Oleksandr S.; Tan, Davin; Barrett, Christopher J.; Friščić, Tomislav |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 1 |
| Pages of publication | 73 |
| a | 19.4138 ± 0.0015 Å |
| b | 17.3697 ± 0.0014 Å |
| c | 10.4512 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3524.3 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0906 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218181.cif |
| 180512 | 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 7/21/81. |
7218181.cif |
| 130987 | 2015-02-04 | cif/ Updating files of 7218180, 7218181, 7218182 Original log message: Adding full bibliography for 7218180--7218182.cif. |
7218181.cif |
| 124085 | 2014-09-23 | cif/ Adding structures of 7218180, 7218181, 7218182 via cif-deposit CGI script. |
7218181.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.