Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4001553
Preview
Coordinates | 4001553.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H22 Br N O2 |
---|---|
Calculated formula | C15 H22 Br N O2 |
SMILES | [O-]C(=O)/C=C/c1ccc(cc1)Br.CCCCCC[NH3+] |
Title of publication | New Series of Organogelators Derived from a Combinatorial Library of Primary Ammonium Monocarboxylate Salts |
Authors of publication | Ballabh, Amar; Trivedi, Darshak R.; Dastidar, Parthasarathi |
Journal of publication | Chemistry of Materials |
Year of publication | 2006 |
Journal volume | 18 |
Journal issue | 16 |
Pages of publication | 3795 |
a | 5.5215 ± 0.0005 Å |
b | 7.5087 ± 0.0006 Å |
c | 19.083 ± 0.0016 Å |
α | 93.13 ± 0.001° |
β | 90.752 ± 0.002° |
γ | 108.131 ± 0.001° |
Cell volume | 750.38 ± 0.11 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0265 |
Residual factor for significantly intense reflections | 0.0259 |
Weighted residual factors for significantly intense reflections | 0.0747 |
Weighted residual factors for all reflections included in the refinement | 0.0751 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
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/4001553.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.