Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1549413
Preview
Coordinates | 1549413.cif |
---|---|
Structure factors | 1549413.hkl |
Original IUCr paper | HTML |
Common name | Diisopropylammonium hydrogen phthalate |
---|---|
Chemical name | Diisopropylammonium hydrogen phthalate |
Formula | C14 H21 N O4 |
Calculated formula | C14 H21 N O4 |
SMILES | [O-]C(=O)c1c(C(O)=O)cccc1.[NH2+](C(C)C)C(C)C |
Title of publication | Diisopropylammonium hydrogen phthalate |
Authors of publication | Seye, Dame; Diop, Libasse; Diop, Cheikh Abdoul Khadir; Geiger, David K. |
Journal of publication | IUCrData |
Year of publication | 2018 |
Journal volume | 3 |
Journal issue | 5 |
Pages of publication | x180704 |
a | 8.16 ± 0.003 Å |
b | 14.876 ± 0.005 Å |
c | 12.549 ± 0.005 Å |
α | 90° |
β | 93.192 ± 0.009° |
γ | 90° |
Cell volume | 1520.9 ± 1 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0702 |
Residual factor for significantly intense reflections | 0.0572 |
Weighted residual factors for significantly intense reflections | 0.1492 |
Weighted residual factors for all reflections included in the refinement | 0.164 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKa |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
207790 (current) | 2018-05-15 | cif/ hkl/ Adding structures of 1549413 via cif-deposit CGI script. |
1549413.cif 1549413.hkl |
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.