Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4503840
Preview
| Coordinates | 4503840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H33 N O4 |
|---|---|
| Calculated formula | C17 H33 N O4 |
| SMILES | [NH3+]CCCCCCCCCCC.O=C([O-])C1(C(=O)O)CCC1 |
| Title of publication | Structures and Gelation Properties of a Series of Salts Derived from an Alicyclic Dicarboxylic Acid and n-Alkyl Primary Amines |
| Authors of publication | Ballabh, Amar; Adalder, Tapas Kumar; Dastidar, Parthasarathi |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 11 |
| Pages of publication | 4144 |
| a | 5.3876 ± 0.0008 Å |
| b | 9.1495 ± 0.0013 Å |
| c | 19.829 ± 0.003 Å |
| α | 78.674 ± 0.002° |
| β | 87.807 ± 0.002° |
| γ | 84.213 ± 0.002° |
| Cell volume | 953.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0745 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.1891 |
| Weighted residual factors for all reflections included in the refinement | 0.2026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503840.cif |
| 179573 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/38. |
4503840.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503840.cif |
| 41810 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503840 via cif-deposit CGI script. |
4503840.cif |
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.