Information card for entry 2003063
Common name |
Br-TEMPO |
Chemical name |
4-(4-bromophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl |
Formula |
C16 H22 Br N2 O |
Calculated formula |
C16 H22 Br N2 O |
SMILES |
Brc1ccc(/C=N/C2CC([N](=O)C(C2)(C)C)(C)C)cc1 |
Title of publication |
TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds |
Authors of publication |
Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi |
Journal of publication |
Acta Crystallographica, Section B: Structural Science |
Year of publication |
1999 |
Journal volume |
55 |
Journal issue |
2 |
Pages of publication |
231 - 245 |
a |
7.541 ± 0.001 Å |
b |
20.848 ± 0.003 Å |
c |
10.591 ± 0.001 Å |
α |
90° |
β |
91.56 ± 0.01° |
γ |
90° |
Cell volume |
1664.4 ± 0.4 Å3 |
Cell temperature |
295 K |
Ambient diffraction temperature |
295 K |
Number of distinct elements |
5 |
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 |
0.1421 |
Residual factor for significantly intense reflections |
0.0462 |
Weighted residual factors for all reflections included in the refinement |
0.0982 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.97 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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