Crystallography Open Database

Information card for entry 4517505

Preview

Coordinates	4517505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H4 Au Cl2 N3 O
Calculated formula	C5 H4 Au Cl2 N3 O
SMILES	[Au]1(Cl)(Cl)[n]2c(cncc2)C(=O)N1
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	6.6857 ± 0.001 Å
b	7.2848 ± 0.0011 Å
c	8.9057 ± 0.0013 Å
α	94.664 ± 0.002°
β	106.878 ± 0.002°
γ	91.649 ± 0.002°
Cell volume	413.06 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	295.5 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	0.0175
Residual factor for significantly intense reflections	0.0174
Weighted residual factors for significantly intense reflections	0.0425
Weighted residual factors for all reflections included in the refinement	0.0426
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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.	4517505.cif
250047	2020-04-04	cif/ Updating files of 4517503, 4517504, 4517505 Original log message: Adding full bibliography for 4517503--4517505.cif.	4517505.cif
249528	2020-03-20	cif/ Adding structures of 4517503, 4517504, 4517505 via cif-deposit CGI script.	4517505.cif