Crystallography Open Database

Information card for entry 1573909

Preview

Coordinates	1573909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H78 Au2 N4 O4
Calculated formula	C62 H78 Au2 N4 O4
SMILES	[Au](C#C/C(=C(\[Au]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(=O)OC)C(=O)OC)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C
Title of publication	Stepwise alkyne insertion in Au(i) acetylides: influence of the nuclearity.
Authors of publication	Cayuela-Castillo, Juan; Fernández-de-Córdova, Francisco J; See, Matthew S.; Fernández, Israel; Ríos, Pablo
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	11
Pages of publication	4684 - 4694
a	36.539 ± 0.002 Å
b	12.2149 ± 0.0007 Å
c	29.581 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	13202.6 ± 1.3 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	5
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.245
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
298809 (current)	2025-04-05	cif/ Updating files of 1573902, 1573903, 1573904, 1573905, 1573906, 1573907, 1573908, 1573909, 1573910 Original log message: Adding full bibliography for 1573902--1573910.cif.	1573909.cif
297727	2025-02-14	cif/ Adding structures of 1573902, 1573903, 1573904, 1573905, 1573906, 1573907, 1573908, 1573909, 1573910 via cif-deposit CGI script.	1573909.cif