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Information card for entry 7151889
Preview
| Coordinates | 7151889.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H10 N4 |
|---|---|
| Calculated formula | C12 H10 N4 |
| SMILES | c1ccnn1c1ccccc1n1nccc1 |
| Title of publication | N-aryl pyrazoles: DFT calculations of CH acidity and deprotonative metallation using a combination of lithium and zinc amides |
| Authors of publication | Chevallier, Floris; Halauko, Yury S.; Pecceu, Christelle; Nassar, Ibrahim F.; Dam, To Uyen; Roisnel, Thierry; Matulis, Vadim E.; Ivashkevich, Oleg A.; Mongin, Florence |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 12 |
| Pages of publication | 4671 |
| a | 7.745 ± 0.004 Å |
| b | 12.472 ± 0.006 Å |
| c | 10.787 ± 0.005 Å |
| α | 90° |
| β | 92.06 ± 0.014° |
| γ | 90° |
| Cell volume | 1041.3 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1551 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1467 |
| Weighted residual factors for all reflections included in the refinement | 0.1724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.927 |
| Diffraction radiation probe | x-ray |
| 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. |
7151889.cif |
| 180304 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/18. |
7151889.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151889.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151889.cif |
| 21437 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151878, 7151879, 7151880, 7151881, 7151882, 7151883, 7151884, 7151885, 7151886, 7151887, 7151888, 7151889 via cif-deposit CGI script. |
7151889.cif |
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Users of the data should acknowledge the original authors of the
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