Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7202396
Preview
Coordinates | 7202396.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H42 N16 O6 S2 |
---|---|
Calculated formula | C28 H42 N16 O6 S2 |
SMILES | C1(=O)N(C=C(C(=O)N1)C)Cc1ccc(CN2C(=O)NC(=O)C(=C2)C)cc1.c1(nc(nc(n1)N)N)N.CS(C)=O.c1(nc(nc(n1)N)N)N.CS(C)=O |
Title of publication | Hydrogen-bonding tectons for the construction of bimolecular framework materials |
Authors of publication | Hamblin, Jacqueline; Argent, Stephen P.; Blake, Alexander J.; Wilson, Claire; Champness, Neil R. |
Journal of publication | CrystEngComm |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 12 |
Pages of publication | 1782 |
a | 7.578 ± 0.001 Å |
b | 10.715 ± 0.0014 Å |
c | 12.6216 ± 0.0016 Å |
α | 65.973 ± 0.002° |
β | 77.839 ± 0.002° |
γ | 81.588 ± 0.002° |
Cell volume | 912.9 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0601 |
Residual factor for significantly intense reflections | 0.0426 |
Weighted residual factors for significantly intense reflections | 0.1138 |
Weighted residual factors for all reflections included in the refinement | 0.1228 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
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/7202396.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.