Crystallography Open Database

Information card for entry 4135381

Preview

Coordinates	4135381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H56 Au Cl N4 O3
Calculated formula	C49 H56 Au Cl N4 O3
SMILES	C1(N(C2C(=O)c3ccccc3C(=O)C=2N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Au]=C1N(C=CN1c1c(cc(cc1C)C)C)CCO.[Cl-]
Title of publication	Rationally Designed Redox-Active Au(I) N-Heterocyclic Carbene: An Immunogenic Cell Death Inducer.
Authors of publication	Sen, Sajal; Hufnagel, Stephanie; Maier, Esther Y.; Aguilar, Isaiah; Selvakumar, Jayaraman; DeVore, Jennie E.; Lynch, Vincent M.; Arumugam, Kuppuswamy; Cui, Zhengrong; Sessler, Jonathan L.; Arambula, Jonathan F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	11.7196 ± 0.0012 Å
b	19.7733 ± 0.0008 Å
c	19.8993 ± 0.0012 Å
α	90°
β	93.504 ± 0.007°
γ	90°
Cell volume	4602.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
259266 (current)	2020-11-27	cif/ Adding structures of 4135381 via cif-deposit CGI script.	4135381.cif