Crystallography Open Database

Information card for entry 4517387

Preview

Coordinates	4517387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 N6 O2 S
Calculated formula	C9 H14 N6 O2 S
SMILES	S=C(N/N=C(/Cn1c(ncc1N(=O)=O)C)C)NC
Title of publication	Triethylphosphinegold(I) Complexes with Secnidazole-Derived Thiosemicarbazones: Cytotoxic Activity against HCT-116 Colorectal Cancer Cells under Hypoxia Conditions.
Authors of publication	Oliveira, Ana P. A.; Freitas, Jennifer T. J.; Diniz, Renata; Pessoa, Claudia; Maranhão, Sarah S; Ribeiro, Juliana M.; Souza-Fagundes, Elaine M; Beraldo, Heloisa
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	6
Pages of publication	2939 - 2946
a	8.1536 ± 0.0004 Å
b	8.732 ± 0.0006 Å
c	9.8349 ± 0.0005 Å
α	89.139 ± 0.005°
β	81.378 ± 0.004°
γ	68.29 ± 0.006°
Cell volume	642.57 ± 0.07 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.086
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.196
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
248692 (current)	2020-03-04	cif/ Updating files of 4517386, 4517387 Original log message: Adding full bibliography for 4517386--4517387.cif.	4517387.cif
247917	2020-02-07	cif/ Adding structures of 4517387 via cif-deposit CGI script.	4517387.cif