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Information card for entry 4026880
Preview
Coordinates | 4026880.cif |
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Original paper (by DOI) | HTML |
Formula | C5 H2 F6 N2 |
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Calculated formula | C5 H2 F6 N2 |
SMILES | FC(F)(F)c1n[nH]cc1C(F)(F)F |
Title of publication | "Reported, but Still Unknown." A Closer Look into 3,4-Bis- and 3,4,5-Tris(trifluoromethyl)pyrazoles |
Authors of publication | Igor I. Gerus; Roman X. Mironetz; Ivan S. Kondratov; Andrei V. Bezdudny; Yurii V. Dmytriv; Oleg V. Shishkin; Viktoriia S. Starova; Olga A. Zaporozhets; Andrey A. Tolmachev; Pavel K. Mykhailiuk |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 47 - 56 |
a | 16.463 ± 0.0005 Å |
b | 12.5288 ± 0.0003 Å |
c | 21.5826 ± 0.0006 Å |
α | 90° |
β | 111.568 ± 0.003° |
γ | 90° |
Cell volume | 4140 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.104 |
Residual factor for significantly intense reflections | 0.0497 |
Weighted residual factors for significantly intense reflections | 0.1039 |
Weighted residual factors for all reflections included in the refinement | 0.1201 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178447 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68. |
4026880.cif |
80934 | 2013-04-11 | cif/ Adding structures of 4026880 via cif-deposit CGI script. |
4026880.cif |
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Users of the data should acknowledge the original authors of the
structural data.