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Information card for entry 7052061
Preview
| Coordinates | 7052061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H50 Cl N O14 |
|---|---|
| Calculated formula | C37 H50 Cl N O14 |
| SMILES | c12cc(c(c(c1O)O)O)C(c1cc(c(c(c1O)O)O)C(c1cc(c(c(c1O)O)O)C(c1cc(c(c(c1O)O)O)C2C)C)C)C.[NH+](C)(C)C.[Cl-].OC.OC |
| Title of publication | Complexation of C-methyl pyrogallarene with small quaternary and tertiary alkyl ammonium cations |
| Authors of publication | Antti Åhman; Minna Luostarinen; Kari Rissanen; Maija Nissinen |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2007 |
| Journal volume | 31 |
| Journal issue | 1 |
| Pages of publication | 169 |
| a | 13.9176 ± 0.0007 Å |
| b | 15.1093 ± 0.0009 Å |
| c | 18.6526 ± 0.001 Å |
| α | 90° |
| β | 109.008 ± 0.003° |
| γ | 90° |
| Cell volume | 3708.5 ± 0.4 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.1739 |
| Residual factor for significantly intense reflections | 0.0837 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.1549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052061.cif |
| 180074 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/20. |
7052061.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052061.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052061.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7052061.cif |
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