Crystallography Open Database

Information card for entry 4517503

Preview

Coordinates	4517503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H3 Au Cl2 N2 O2
Calculated formula	C5 H3 Au Cl2 N2 O2
SMILES	[Au]1(Cl)(Cl)OC(=O)c2[n]1ccnc2
Title of publication	Enhanced Bactericidal Effects of Pyrazinamide Toward Mycobacterium smegmatis and Mycobacterium tuberculosis upon Conjugation to a {Au(I)-triphenylphosphine}+ Moiety
Authors of publication	Stenger-Smith, Jenny; Kamariza, Mireille; Chakraborty, Indranil; Ouattara, Ramatoulaye; Bertozzi, Carolyn R.; Mascharak, Pradip K.
Journal of publication	ACS Omega
Year of publication	2020
Journal volume	5
Journal issue	12
Pages of publication	6826 - 6833
a	7.2868 ± 0.0006 Å
b	14.4003 ± 0.0012 Å
c	16.4259 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1723.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	295.5 K
Number of distinct elements	6
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	0.0286
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257078 (current)	2020-10-04	cif/ Updating files of 4517503, 4517504, 4517505 Original log message: Adding full bibliography for 4517503--4517505.cif.	4517503.cif
250047	2020-04-04	cif/ Updating files of 4517503, 4517504, 4517505 Original log message: Adding full bibliography for 4517503--4517505.cif.	4517503.cif
249528	2020-03-20	cif/ Adding structures of 4517503, 4517504, 4517505 via cif-deposit CGI script.	4517503.cif