Crystallography Open Database

Information card for entry 7709431

Preview

Coordinates	7709431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H40 Au N3 S
Calculated formula	C35 H40 Au N3 S
SMILES	[Au](N1c2c(Sc3ccccc13)cccc2)=C1N(C=CN1C12CC3CC(C2)CC(C1)C3)C12CC3CC(C2)CC(C1)C3
Title of publication	A simple synthetic entryway into new families of NHC-gold-amido complexes and their in vitro antitumor activity
Authors of publication	Nolan, Steven P.; Martynova, Ekaterina A.; Van Hecke, Kristof; Rizzolio, Flavio; Peng, Min; Cavarzenari, Enrico; Scattolin, Thomas
Journal of publication	Dalton Transactions
Year of publication	2022
a	11.07582 ± 0.00015 Å
b	18.5823 ± 0.0002 Å
c	28.4054 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5846.23 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0499
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272800 (current)	2022-02-05	cif/ Adding structures of 7709428, 7709429, 7709430, 7709431, 7709432, 7709433 via cif-deposit CGI script.	7709431.cif