Crystallography Open Database

Information card for entry 7055114

Preview

Coordinates	7055114.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2E)-N-(2,4-dichlorophenyl)-2-(2,3,4,4a-tetrahydro-1H-xanthen-1-ylidene)hydrazinecarbothioamide
Formula	C20 H17 Cl2 N3 O S
Calculated formula	C20 H17 Cl2 N3 O S
Title of publication	Me3N-promoted synthesis of 2,3,4,4a-tetrahydroxanthen-1-one: preparation of thiosemicarbazone derivatives, their solid state self-assembly and antimicrobial properties
Authors of publication	Hameed, Aminah; Shafiq, Zahid; Yaqub, Muhammad; Hussain, Mazhar; Hussain, Muhammad Ajaz; Afzal, Muhammad; Tahir, Muhammad Nawaz; Naseer, Muhammad Moazzam
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	12
Pages of publication	9351
a	9.6988 ± 0.001 Å
b	9.8693 ± 0.0009 Å
c	10.7502 ± 0.0012 Å
α	101.697 ± 0.006°
β	101.627 ± 0.006°
γ	101.57 ± 0.006°
Cell volume	955.19 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0806
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
171305 (current)	2015-12-09	cif/ Updating files of 7055113, 7055114 Original log message: Adding full bibliography for 7055113--7055114.cif.	7055114.cif
158247	2015-09-23	cif/ Adding structures of 7055113, 7055114 via cif-deposit CGI script.	7055114.cif