Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7050305
Preview
Coordinates | 7050305.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | 3,3',5,5'-Tetramethyl-4,4'-bipyrazolyl 1:1 complex with Resorcinol |
---|---|
Formula | C16 H20 N4 O2 |
Calculated formula | C16 H20 N4 O2 |
SMILES | Oc1cc(O)ccc1.n1[nH]c(c(c1C)c1c([nH]nc1C)C)C |
Title of publication | Cooperative association of pyrazoles and phenols: A versatile binary systemElectronic supplementary information (ESI) available: Details for crystal structure determination and refinement and geometry of hydrogen bonding in structures. See http://www.rsc.org/suppdata/nj/b3/b317104c/ |
Authors of publication | Boldog, Ishtvan; Rusanov, Eduard B.; Sieler, Joachim; Domasevitch, Konstantin V. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2004 |
Journal volume | 28 |
Journal issue | 6 |
Pages of publication | 756 |
a | 18.27 ± 0.003 Å |
b | 8.5281 ± 0.0011 Å |
c | 21.054 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3280.4 ± 0.9 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0724 |
Residual factor for significantly intense reflections | 0.0492 |
Weighted residual factors for significantly intense reflections | 0.1277 |
Weighted residual factors for all reflections included in the refinement | 0.1405 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
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/7050305.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.