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Information card for entry 4112220
Preview
| Coordinates | 4112220.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H23 N O2 |
|---|---|
| Calculated formula | C18 H23 N O2 |
| SMILES | O=C([O-])C1CCCCC1.[NH3+]Cc1cccc2c1cccc2 |
| Title of publication | Organic Layered Crystals with Adjustable Interlayer Distances of 1-Naphthylmethylammoniumn-Alkanoates and Isomerism of Hydrogen-Bond Networks by Steric Dimension |
| Authors of publication | Kazuki Sada; Katsunari Inoue; Tomoyuki Tanaka; Akira Tanaka; Attila Epergyes; Sadamu Nagahama; Akikazu Matsumoto; Mikiji Miyata |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 1764 - 1771 |
| a | 5.6039 ± 0.0003 Å |
| b | 11.836 ± 0.001 Å |
| c | 24.532 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1627.2 ± 0.3 Å3 |
| Cell temperature | 203.2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4112220.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4112220.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112220.cif |
| 64588 | 2012-08-20 | cif/ Adding structures of 4112220 via cif-deposit CGI script. |
4112220.cif |
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Users of the data should acknowledge the original authors of the
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