Information card for entry 2233408
Chemical name |
2,2'-[1,3-Diazinane-1,3-diylbis(methylene)]bis(4-bromophenol) |
Formula |
C18 H20 Br2 N2 O2 |
Calculated formula |
C18 H20 Br2 N2 O2 |
SMILES |
Brc1ccc(O)c(CN2CN(CCC2)Cc2c(O)ccc(Br)c2)c1 |
Title of publication |
2,2'-[1,3-Diazinane-1,3-diylbis(methylene)]bis(4-bromophenol) |
Authors of publication |
Rivera, Augusto; Trujillo, Ginna Paola; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
2 |
Pages of publication |
o498 |
a |
5.9602 ± 0.0003 Å |
b |
17.2164 ± 0.0008 Å |
c |
17.7222 ± 0.0008 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1818.53 ± 0.15 Å3 |
Cell temperature |
120 K |
Ambient diffraction temperature |
120 K |
Number of distinct elements |
5 |
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 |
0.0255 |
Residual factor for significantly intense reflections |
0.0228 |
Weighted residual factors for significantly intense reflections |
0.0541 |
Weighted residual factors for all reflections included in the refinement |
0.0555 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.37 |
Diffraction radiation wavelength |
1.5418 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2233408.html