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Information card for entry 7052299
Preview
| Coordinates | 7052299.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H8 N8 O |
|---|---|
| Calculated formula | C13 H8 N8 O |
| SMILES | c1(c(c(C#N)n2c(c(c(C#N)n2)C#N)n1)C#N)N.CC(=O)C |
| Title of publication | Syntheses, structural characterisation and magnetic properties of Fe(<small>II</small>) and Mn(<small>II</small>) compounds with the pentacyanopropenido ligand; structural characterisation of a substituted pyrazolo[1,5-<i>a</i>]pyrimidine |
| Authors of publication | Emeric Lefebvre; Françoise Conan; Nathalie Cosquer; Jean-Michel Kerbaol; Mathieu Marchivie; Jean Sala-Pala; Marek M. Kubicki; Estelle Vigier; Carlos J. Gomez Garcia |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2006 |
| Journal volume | 30 |
| Journal issue | 8 |
| Pages of publication | 1197 |
| a | 6.3523 ± 0.0013 Å |
| b | 13.906 ± 0.003 Å |
| c | 16.582 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1464.8 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0809 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0549 |
| Weighted residual factors for all reflections included in the refinement | 0.0611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.929 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7052299.cif |
| 202017 | 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. |
7052299.cif |
| 180076 | 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 7/05/22. |
7052299.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052299.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052299.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7052299.cif |
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Users of the data should acknowledge the original authors of the
structural data.