Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
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 |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.