Crystallography Open Database

Information card for entry 7051730

Preview

Structure parameters

Formula	C20 H20 F N5 O S
Calculated formula	C20 H20 F N5 O S
SMILES	S=C(N/N=C(C1C(=O)N(NC=1C)c1ccccc1)/c1c(F)cccc1)NCC
Title of publication	Photo-switch and INHIBIT logic gate based on two pyrazolone thiosemicarbazone derivatives
Authors of publication	Xie, Xiangyun; Liu, Lang; Jia, Dianzeng; Guo, Jixi; Wu, Dongling; Xie, Xiaolin
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	11
Pages of publication	2232
a	13.9254 ± 0.0003 Å
b	13.0617 ± 0.0003 Å
c	21.3133 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3876.66 ± 0.14 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7051730.html