Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105760
Preview
| Coordinates | 2105760.cif |
|---|---|
| Structure factors | 2105760.hkl |
| Original IUCr paper | HTML |
| Chemical name | 18-crown-6/bis(4-aminobenzoic acid) |
|---|---|
| Formula | C26 H38 N2 O10 |
| Calculated formula | C26 H38 N2 O10 |
| SMILES | O1CCOCCOCCOCCOCCOCC1.OC(=O)c1ccc(cc1)N.OC(=O)c1ccc(cc1)N |
| Title of publication | Creation of a ternary complex between a crown ether, 4-aminobenzoic acid and 3,5-dinitrobenzoic acid |
| Authors of publication | Boardman, Nicole D.; Munshi, Tasnim; Scowen, Ian J.; Seaton, Colin C. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 132 - 140 |
| a | 10.3947 ± 0.0003 Å |
| b | 17.5546 ± 0.0005 Å |
| c | 47.27 ± 0.0014 Å |
| α | 90° |
| β | 91.321 ± 0.002° |
| γ | 90° |
| Cell volume | 8623.3 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.1236 |
| Residual factor for significantly intense reflections | 0.0732 |
| Weighted residual factors for significantly intense reflections | 0.1679 |
| Weighted residual factors for all reflections included in the refinement | 0.1987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181876 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/57. |
2105760.cif 2105760.hkl |
| 180915 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/57. |
2105760.cif 2105760.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105760.cif 2105760.hkl |
| 104721 | 2014-03-11 | cif/ hkl/ Adding structures of 2105760, 2105761 via cif-deposit CGI script. |
2105760.cif 2105760.hkl |
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.