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Information card for entry 7212720
Preview
| Coordinates | 7212720.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-hydroxy-2-naphthoic acid 1,4-diazabicyclo[2.2.2]octane salt |
|---|---|
| Formula | C17 H23 N2 O4.5 |
| Calculated formula | C17 H23 N2 O4.5 |
| SMILES | [NH+]12CCN(CC1)CC2.[O-]C(=O)c1ccc2c(ccc(O)c2)c1.O.O |
| Title of publication | Inclusion compounds of hydroxynaphthoic acids: co-crystal vs. salt formation |
| Authors of publication | Jacobs, Ayesha; Nassimbeni, Luigi R.; Ramon, Gaëlle; Sebogisi, Baganetsi K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 3065 |
| a | 9.188 ± 0.0018 Å |
| b | 10.003 ± 0.002 Å |
| c | 35.207 ± 0.007 Å |
| α | 90° |
| β | 91.23 ± 0.03° |
| γ | 90° |
| Cell volume | 3235 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0757 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1526 |
| Weighted residual factors for all reflections included in the refinement | 0.1671 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212720.cif |
| 180458 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27. |
7212720.cif |
| 124221 | 2014-09-25 | cif/7 Fixing Z values and formulae for several entries. |
7212720.cif |
| 93249 | 2014-01-12 | cif/ Adding structures of 7212718, 7212719, 7212720, 7212721, 7212722 via cif-deposit CGI script. |
7212720.cif |
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Users of the data should acknowledge the original authors of the
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