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Information card for entry 2105617
Preview
| Coordinates | 2105617.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,5-dihydronaphto[1,2-d]-1H,3-methylpyrazole hemihydrochloride |
|---|---|
| Formula | C24 H25 Cl N4 |
| Calculated formula | C24 H25 Cl N4 |
| SMILES | [Cl-].[nH]1[nH+]c2c(c1C)CCc1c2cccc1.[nH]1nc(c2c1c1c(CC2)cccc1)C |
| Title of publication | Self-assembly of N<i>H</i>-pyrazoles <i>via</i> intermolecular N—H···N hydrogen bonds |
| Authors of publication | Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Fernàndez-Castaño, Cristina |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 6 |
| Pages of publication | 985 - 993 |
| a | 8.19 ± 0.001 Å |
| b | 14.463 ± 0.002 Å |
| c | 18.115 ± 0.003 Å |
| α | 90° |
| β | 96.2 ± 0.01° |
| γ | 90° |
| Cell volume | 2133.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1537 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105617.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105617.cif |
| 90934 | 2013-11-21 | cif/ Adding structures of 2105617, 2105618 via cif-deposit CGI script. |
2105617.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.