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Information card for entry 7052848
Preview
| Coordinates | 7052848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H6 N2 |
|---|---|
| Calculated formula | C7 H6 N2 |
| SMILES | [nH]1ncc2ccccc12 |
| Title of publication | The chiral structure of 1H-indazoles in the solid state: a crystallographic, vibrational circular dichroism and computational study |
| Authors of publication | González, J. J. L.; Ureña, F. P.; Moreno, J. R. A.; Mata, I.; Molins, E.; Claramunt, R. M.; López, C.; Alkorta, I.; Elguero, J. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2012 |
| Journal volume | 36 |
| Journal issue | 3 |
| Pages of publication | 749 |
| a | 7.4285 ± 0.0004 Å |
| b | 5.748 ± 0.0002 Å |
| c | 7.6305 ± 0.0004 Å |
| α | 90° |
| β | 118.462 ± 0.006° |
| γ | 90° |
| Cell volume | 286.43 ± 0.03 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
7052848.cif |
| 180082 | 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 7/05/28. |
7052848.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052848.cif |
| 37716 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7052848 via cif-deposit CGI script. |
7052848.cif |
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Users of the data should acknowledge the original authors of the
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