Crystallography Open Database

Information card for entry 4135380

Preview

Coordinates	4135380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H43 Au N2 O3
Calculated formula	C38 H43 Au N2 O3
SMILES	C1(N(C2C(=O)c3ccccc3C(=O)C=2N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Au]CC(=O)C
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	21.279 ± 0.002 Å
b	12.954 ± 0.0012 Å
c	12.0149 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3311.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
259265 (current)	2020-11-27	cif/ Adding structures of 4135380 via cif-deposit CGI script.	4135380.cif