Crystallography Open Database

Information card for entry 1546584

Preview

Coordinates	1546584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 Au Cl N2 O2
Calculated formula	C29 H26 Au Cl N2 O2
SMILES	[Au](Cl)=C1N(C2C(=O)c3ccccc3C(=O)C=2N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Dual Targeting of the Cancer Antioxidant Network with Naphthoquinone Fused Gold(I) N-heterocyclic Carbene Complexes
Authors of publication	McCall, Rebecca; Miles, Meredith; Lascuna, Paul; Burney, Briana; Patel, Zarana; Sidoran, Kevin; Sittaramane, Vinoth; Kocerha, Jannet; Grossie, David; Sessler, Jonathan L.; Arumugam, Kuppuswamy; Arambula, Jonathan
Journal of publication	Chem. Sci.
Year of publication	2017
a	19.1131 ± 0.0019 Å
b	19.1131 ± 0.0019 Å
c	14.8158 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	5412.4 ± 1 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183.15 K
Number of distinct elements	6
Space group number	121
Hermann-Mauguin space group symbol	I -4 2 m
Hall space group symbol	I -4 2
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
198905 (current)	2017-07-22	cif/ Adding structures of 1546584, 1546585 via cif-deposit CGI script.	1546584.cif