Crystallography Open Database

Information card for entry 8107720

Preview

Coordinates	8107720.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(6E)-2-[(ortho-hydroxy)benzylidene]-1-[4,5-dihydro- 5-(ortho-hydroxy-phenyl)-1,3,4-thiadiazo-2-yl-4-isoproylidenonium]- hydrazine chloride
Formula	C18 H19 Cl N4 O2 S
Calculated formula	C18 H19 Cl N4 O2 S
SMILES	S1C(N/N=C/c2c(O)cccc2)=N[N+](C1c1c(O)cccc1)=C(C)C.[Cl-]
Title of publication	Crystal structure of (6E)-2-[(ortho-hydroxy)benzylidene]-1-[4,5-dihydro- 5-(ortho-hydroxy-phenyl)-1,3,4-thiadiazo-2-yl-4-isoproylidenonium]- hydrazine chloride, C18H19ClN4O2S
Authors of publication	Schmitt, Bonell; Gerber, Thomas I. A.; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2015
Journal volume	230
Journal issue	2
Pages of publication	69 - 70
a	15.771 ± 0.004 Å
b	11.101 ± 0.003 Å
c	22.072 ± 0.006 Å
α	90°
β	101.986 ± 0.009°
γ	90°
Cell volume	3780 ± 1.7 Å³
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1538
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288302 (current)	2023-12-14	cif/ Adding structures of 8107720 via cif-deposit CGI script.	8107720.cif