Crystallography Open Database

Information card for entry 4517386

Preview

Coordinates	4517386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 N6 O3 S
Calculated formula	C14 H18 N6 O3 S
SMILES	S=C(N/N=C(/Cn1c(ncc1N(=O)=O)C)C)Nc1ccccc1.O
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	15.3961 ± 0.0005 Å
b	13.602 ± 0.0004 Å
c	16.0574 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3362.7 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4517386.cif
247916	2020-02-07	cif/ Adding structures of 4517386 via cif-deposit CGI script.	4517386.cif