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Information card for entry 7151888
Preview
Coordinates | 7151888.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C8 H7 N3 |
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Calculated formula | C8 H7 N3 |
SMILES | c1ccnn1c1cnccc1 |
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 | 11.299 ± 0.003 Å |
b | 4.2309 ± 0.0009 Å |
c | 14.743 ± 0.003 Å |
α | 90° |
β | 90.229 ± 0.008° |
γ | 90° |
Cell volume | 704.8 ± 0.3 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/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for all reflections | 0.0797 |
Residual factor for significantly intense reflections | 0.0565 |
Weighted residual factors for significantly intense reflections | 0.1401 |
Weighted residual factors for all reflections included in the refinement | 0.1539 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
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. |
7151888.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. |
7151888.cif |
120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151888.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151888.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. |
7151888.cif |
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