Crystallography Open Database

Information card for entry 1571269

Preview

Coordinates	1571269.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Fluorobenzyl (<i>Z</i>)-2-(2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate
Formula	C16 H12 F N3 O S2
Calculated formula	C16 H12 F N3 O S2
SMILES	S=C(SCc1ccc(F)cc1)N/N=C/1C(=O)Nc2c1cccc2
Title of publication	4-Fluorobenzyl (Z)-2-(2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate
Authors of publication	Abdul Manan, Mohd Abdul Fatah; Cordes, David B.; McKay, Aidan P.
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	3
a	6.7949 ± 0.0002 Å
b	6.9491 ± 0.0002 Å
c	16.708 ± 0.0008 Å
α	89.525 ± 0.003°
β	82.547 ± 0.003°
γ	82.347 ± 0.003°
Cell volume	775.26 ± 0.05 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.131
Residual factor for significantly intense reflections	0.1056
Weighted residual factors for significantly intense reflections	0.2397
Weighted residual factors for all reflections included in the refinement	0.268
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290617 (current)	2024-03-23	cif/ Adding structures of 1571269 via cif-deposit CGI script.	1571269.cif