Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4505814
Preview
Coordinates | 4505814.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | diketopiperazine + 2,5-dichlorobenzoic acid |
---|---|
Formula | C18 H14 Cl4 N2 O6 |
Calculated formula | C18 H14 Cl4 N2 O6 |
Title of publication | Engineering Crystalline Architecture with Supramolecular Tapes: Studies on Secondary Donor−Acceptor Interactions in Cocrystals of the Cyclic Dipeptide of Glycine |
Authors of publication | Luo, Tzy-Jiun M.; Palmore, G. Tayhas R. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2002 |
Journal volume | 2 |
Journal issue | 5 |
Pages of publication | 337 |
a | 3.8469 ± 0.0002 Å |
b | 6.1731 ± 0.0004 Å |
c | 40.63 ± 0.003 Å |
α | 90° |
β | 90.78 ± 0.001° |
γ | 90° |
Cell volume | 964.76 ± 0.11 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0718 |
Residual factor for significantly intense reflections | 0.0464 |
Weighted residual factors for significantly intense reflections | 0.0926 |
Weighted residual factors for all reflections included in the refinement | 0.1026 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179594 (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 4/50/58. |
4505814.cif |
171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4505814.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505814.cif |
53935 | 2012-04-20 | cif/ Adding structures of 4505814 via cif-deposit CGI script. |
4505814.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.