Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4509676
Preview
Coordinates | 4509676.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H23 N3 O3 |
---|---|
Calculated formula | C22 H23 N3 O3 |
SMILES | n1(nnc(c1)c1ccccc1OCC(C)C)c1cc(OC)c(cc1OC)C#C |
Title of publication | Intramolecular Six-Membered and Three-Center C−H···O Hydrogen Bonding in 1,4-Diphenyl-1,2,3-Triazoles |
Authors of publication | Zhu, Yuan-Yuan; Wang, Gui-Tao; Wang, Ren-Xiao; Li, Zhan-Ting |
Journal of publication | Crystal Growth & Design |
Year of publication | 2009 |
Journal volume | 9 |
Journal issue | 11 |
Pages of publication | 4778 |
a | 10.5118 ± 0.0011 Å |
b | 11.2359 ± 0.0012 Å |
c | 17.9193 ± 0.0019 Å |
α | 102.714 ± 0.002° |
β | 94.13 ± 0.002° |
γ | 99.117 ± 0.002° |
Cell volume | 2025.9 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1124 |
Residual factor for significantly intense reflections | 0.0556 |
Weighted residual factors for significantly intense reflections | 0.1179 |
Weighted residual factors for all reflections included in the refinement | 0.1378 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.84 |
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/4509676.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.