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Information card for entry 2018470
Preview
| Coordinates | 2018470.cif |
|---|---|
| Structure factors | 2018470.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | cyclododecylaminium cinnamate |
|---|---|
| Formula | C21 H33 N O2 |
| Calculated formula | C21 H33 N O2 |
| SMILES | c1(ccccc1)/C=C/C(=O)[O-].C1(CCCCCCCCCCC1)[NH3+] |
| Title of publication | Structural study of six cycloalkylammonium cinnamate salt structures featuring one-dimensional columns and two-dimensional hydrogen-bonded networks |
| Authors of publication | Lemmerer, Andreas; Fernandes, Manuel A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o188 - o194 |
| a | 12.699 ± 0.0004 Å |
| b | 5.891 ± 0.0002 Å |
| c | 14.387 ± 0.004 Å |
| α | 90° |
| β | 110.855 ± 0.002° |
| γ | 90° |
| Cell volume | 1005.8 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018470.cif 2018470.hkl |
| 180853 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018470.cif 2018470.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018470.cif 2018470.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018470.cif 2018470.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018470.cif 2018470.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018470.cif 2018470.hkl |
| 60053 | 2012-06-14 | cif/ Adding structures of 2018465, 2018466, 2018467, 2018468, 2018469, 2018470 via cif-deposit CGI script. |
2018470.cif |
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Users of the data should acknowledge the original authors of the
structural data.