Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7017189
Preview
| Coordinates | 7017189.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H19 B Cu F4 N4 |
|---|---|
| Calculated formula | C18 H19 B Cu F4 N4 |
| SMILES | [Cu]123[N]4CC[NH]3CC[N]2=Cc2c(N1c1c(C=4)cccc1)cccc2.[B](F)(F)(F)[F-] |
| Title of publication | Synthesis and complexes of an N(4) Schiff-base macrocycle derived from 2,2'-iminobisbenzaldehyde. |
| Authors of publication | Sanyal, Rajni; Cameron, Scott A.; Brooker, Sally |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 45 |
| Pages of publication | 12277 - 12287 |
| a | 12.058 ± 0.003 Å |
| b | 7.4261 ± 0.0018 Å |
| c | 19.403 ± 0.004 Å |
| α | 90° |
| β | 94.651 ± 0.015° |
| γ | 90° |
| Cell volume | 1731.7 ± 0.7 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0949 |
| Residual factor for significantly intense reflections | 0.0767 |
| Weighted residual factors for significantly intense reflections | 0.1954 |
| Weighted residual factors for all reflections included in the refinement | 0.2081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7017189.cif |
| 179875 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/71. |
7017189.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017189.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017189.cif |
| 31268 | 2011-12-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7017188, 7017189, 7017190, 7017191 via cif-deposit CGI script. |
7017189.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.