Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4031826
Preview
Coordinates | 4031826.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H45 N15 O3 |
---|---|
Calculated formula | C42 H45 N15 O3 |
SMILES | c1(c(c(c(c(c1CC)COc1ccc(cc1)c1nc(nc(n1)N)N)CC)COc1ccc(cc1)c1nc(nc(n1)N)N)CC)COc1ccc(cc1)c1nc(nc(n1)N)N |
Title of publication | Engineering Hydrogen-Bonded Hexagonal Networks Built from Flexible 1,3,5-Trisubstituted Derivatives of Benzene. |
Authors of publication | Helzy, Fatima; Maris, Thierry; Wuest, James D. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 8 |
Pages of publication | 3076 - 3086 |
a | 12.4986 ± 0.0009 Å |
b | 14.7043 ± 0.001 Å |
c | 20.3073 ± 0.0013 Å |
α | 70.131 ± 0.004° |
β | 74.396 ± 0.004° |
γ | 72.114 ± 0.004° |
Cell volume | 3283.4 ± 0.4 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.1307 |
Residual factor for significantly intense reflections | 0.0778 |
Weighted residual factors for significantly intense reflections | 0.2234 |
Weighted residual factors for all reflections included in the refinement | 0.2629 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4031826.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.