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Information card for entry 7052139
Preview
| Coordinates | 7052139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C8 H8 N2 |
|---|---|
| Calculated formula | C8 H8 N2 |
| SMILES | [nH]1nc(c2c1cccc2)C |
| Title of publication | The structure of fluorinated indazoles: the effect of the replacement of a H by a F atom on the supramolecular structure of NH-indazoles |
| Authors of publication | Johannes Teichert; Pascal Oulié; Kane Jacob; Laure Vendier; Michel Etienne; Rosa M. Claramunt; Concepción López; Carlos Pérez Medina; Ibon Alkorta; José Elguero |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2007 |
| Journal volume | 31 |
| Journal issue | 6 |
| Pages of publication | 936 |
| a | 8.907 ± 0.0009 Å |
| b | 5.6894 ± 0.0008 Å |
| c | 13.0599 ± 0.0013 Å |
| α | 90° |
| β | 90.588 ± 0.012° |
| γ | 90° |
| Cell volume | 661.78 ± 0.13 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052139.cif |
| 180075 | 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 7/05/21. |
7052139.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052139.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052139.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. |
7052139.cif |
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