Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4500518
Preview
Coordinates | 4500518.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C4 H4 Cd Cl N3 O2 |
---|---|
Calculated formula | C4 H4 Cd Cl N3 O2 |
Title of publication | Superlative Scaffold of 1,2,4-Triazole Derivative of Glycine Steering Linear Chain to a Chiral Helicate |
Authors of publication | Dirtu, Marinela M.; Neuhausen, Christine; Naik, Anil D.; Léonard, Alexandre; Robert, Francois; Marchand-Brynaert, Jacqueline; Su, Bao-Lian; Garcia, Yann |
Journal of publication | Crystal Growth & Design |
Year of publication | 2011 |
Journal volume | 11 |
Journal issue | 4 |
Pages of publication | 1375 |
a | 7.579 ± 0.003 Å |
b | 6.4 ± 0.002 Å |
c | 31.984 ± 0.006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1551.4 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0333 |
Residual factor for significantly intense reflections | 0.0226 |
Weighted residual factors for significantly intense reflections | 0.0473 |
Weighted residual factors for all reflections included in the refinement | 0.0488 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179536 (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 4/50/05. |
4500518.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500518.cif |
34529 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500518 via cif-deposit CGI script. |
4500518.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.