Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7052143
Preview
Coordinates | 7052143.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | piperazinediium bis(4-aminobenzoate) dihydrate |
---|---|
Chemical name | piperazinediium bis(4-aminobenzoate) dihydrate |
Formula | C18 H28 N4 O6 |
Calculated formula | C18 H28 N4 O6 |
SMILES | c1cc(C(=O)[O-])ccc1N.C1[NH2+]CC[NH2+]C1.O.C(=O)(c1ccc(cc1)N)[O-].O |
Title of publication | Supramolecular associates of para-aminobenzoic acid with N- and N,O-heterocyclic molecules |
Authors of publication | Moulton, Brian; Luisi, Brian S.; Fonari, Marina S.; Basok, Stepan S.; Ganin, Eduard V.; Kravtsov, Victor Ch. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2007 |
Journal volume | 31 |
Journal issue | 4 |
Pages of publication | 561 |
a | 6.5739 ± 0.0013 Å |
b | 11.597 ± 0.002 Å |
c | 12.604 ± 0.003 Å |
α | 90° |
β | 90.13 ± 0.03° |
γ | 90° |
Cell volume | 960.9 ± 0.3 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.042 |
Residual factor for significantly intense reflections | 0.0373 |
Weighted residual factors for significantly intense reflections | 0.1039 |
Weighted residual factors for all reflections included in the refinement | 0.1073 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7052143.html
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.