Crystallography Open Database

Information card for entry 1513340

Preview

Coordinates	1513340.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Thiosemicarbazone
Formula	C18 H19 N3 O S2
Calculated formula	C18 H19 N3 O S2
SMILES	NC(=S)N/N=C/c1c2ccccc2cc2c1cccc2.CS(=O)C
Title of publication	Monitoring Cellular Uptake and Cytotoxicity of Copper(II) Complex Using a Fluorescent Anthracene Thiosemicarbazone Ligand.
Authors of publication	Kate, Anup N.; Kumbhar, Anupa A.; Khan, Ayesha A.; Joshi, Pranaya V.; Puranik, Vedavati G.
Journal of publication	Bioconjugate chemistry
Year of publication	2013
Journal volume	25
Journal issue	1
Pages of publication	102
a	6.0514 ± 0.0001 Å
b	30.4883 ± 0.0005 Å
c	9.9339 ± 0.0002 Å
α	90°
β	94.478 ± 0.0007°
γ	90°
Cell volume	1827.18 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513340.cif
104070	2014-03-10	cif/ Adding structures of 1513340 via cif-deposit CGI script.	1513340.cif