Crystallography Open Database

Information card for entry 1573906

Preview

Coordinates	1573906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H55 Au N2 O4
Calculated formula	C48 H55 Au N2 O4
SMILES	[Au](=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)/C(=C(\C#Cc1ccccc1)C(=O)OC)C(=O)OC.c1ccc(C)cc1
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	18.4242 ± 0.0009 Å
b	13.8027 ± 0.0007 Å
c	18.9461 ± 0.001 Å
α	90°
β	109.094 ± 0.002°
γ	90°
Cell volume	4553 ± 0.4 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	5
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	0.0558
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	1573906.cif
297727	2025-02-14	cif/ Adding structures of 1573902, 1573903, 1573904, 1573905, 1573906, 1573907, 1573908, 1573909, 1573910 via cif-deposit CGI script.	1573906.cif