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Information card for entry 1505898
Preview
| Coordinates | 1505898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | dicyclohexylammonium benzotriazolate benzotriazole 1:1:1 |
|---|---|
| Formula | C24 H33 N7 |
| Calculated formula | C24 H33 N7 |
| SMILES | [n-]1nnc2ccccc12.n1n[nH]c2ccccc12.[NH2+](C1CCCCC1)C1CCCCC1 |
| Title of publication | Benzotriazole complexes with amines and phenol: cooperativity mediated by induction effects in the crystal state. |
| Authors of publication | Zonta, Cristiano; Crisma, Marco; De Lucchi, Ottorino; Motterle, Riccardo; Serafini, Siro |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 8 |
| Pages of publication | 1577 - 1579 |
| a | 9.087 ± 0.002 Å |
| b | 21.565 ± 0.003 Å |
| c | 12.4 ± 0.002 Å |
| α | 90° |
| β | 93.37 ± 0.03° |
| γ | 90° |
| Cell volume | 2425.7 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0484 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505898.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505898.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505898.cif |
| 47834 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505898 via cif-deposit CGI script. |
1505898.cif |
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