Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4500404
Preview
Coordinates | 4500404.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | bis(cyclododecylammonium).(terephthalate) |
---|---|
Formula | C16 H28 N O2 |
Calculated formula | C16 H28 N O2 |
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 | 5.4472 ± 0.0001 Å |
b | 8.6949 ± 0.0002 Å |
c | 16.5626 ± 0.0005 Å |
α | 94.434 ± 0.002° |
β | 93.198 ± 0.002° |
γ | 97.775 ± 0.001° |
Cell volume | 773.17 ± 0.03 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0462 |
Residual factor for significantly intense reflections | 0.037 |
Weighted residual factors for significantly intense reflections | 0.0979 |
Weighted residual factors for all reflections included in the refinement | 0.103 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179535 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/04. |
4500404.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500404.cif |
34480 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500398, 4500399, 4500400, 4500401, 4500402, 4500403, 4500404 via cif-deposit CGI script. |
4500404.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.