Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4500398
Preview
Coordinates | 4500398.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | bis(cyclopropylammonium).(terephthalate) |
---|---|
Formula | C14 H20 N2 O4 |
Calculated formula | C14 H20 N2 O4 |
SMILES | c1(ccc(cc1)C(=O)[O-])C(=O)[O-].C1(CC1)[NH3+].C1(CC1)[NH3+] |
Title of publication | Two-Dimensional Hydrogen-Bonding Patterns in a Series of Salts of Terephthalic Acid and the Cyclic Amines CnH2n−1NH2,n= 3, 4, 5, 6, 7, 8, and 12 |
Authors of publication | Lemmerer, Andreas |
Journal of publication | Crystal Growth & Design |
Year of publication | 2011 |
Journal volume | 11 |
Journal issue | 2 |
Pages of publication | 583 |
a | 10.036 ± 0.005 Å |
b | 19.177 ± 0.01 Å |
c | 7.628 ± 0.004 Å |
α | 90° |
β | 100.228 ± 0.012° |
γ | 90° |
Cell volume | 1444.8 ± 1.3 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1332 |
Residual factor for significantly intense reflections | 0.086 |
Weighted residual factors for significantly intense reflections | 0.2156 |
Weighted residual factors for all reflections included in the refinement | 0.2489 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 0.71073 Å |
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/4500398.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.