Crystallography Open Database

Information card for entry 1572738

Preview

Coordinates	1572738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.5 H30 Au B Cl F5 N4
Calculated formula	C28.5 H30 Au B Cl F5 N4
SMILES	[Au]12(F)=C3N(Cc4c2c(CN2C=1N(c1ccccc21)C(C)C)ccc4)c1c(N3C(C)C)cccc1.ClCCl.[B](F)(F)(F)[F-]
Title of publication	CCC-NHC Au(iii) pincer complexes as a reliable platform for isolating elusive species.
Authors of publication	Valdés, Hugo; Alpuente, Nora; Salvador, Pedro; Hashmi, A Stephen K; Ribas, Xavi
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	42
Pages of publication	17618 - 17628
a	19.51 ± 0.008 Å
b	10.172 ± 0.004 Å
c	28.549 ± 0.011 Å
α	90°
β	97.256 ± 0.01°
γ	90°
Cell volume	5620 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2442
Residual factor for significantly intense reflections	0.1303
Weighted residual factors for significantly intense reflections	0.2571
Weighted residual factors for all reflections included in the refinement	0.314
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
299663 (current)	2025-05-14	cif/1: Fixing some Z values and formulae	1572738.cif
296393	2024-12-06	cif/ Updating files of 1572736, 1572737, 1572738, 1572739, 1572740, 1572741, 1572742, 1572743, 1572744, 1572745, 1572746 Original log message: Adding full bibliography for 1572736--1572746.cif.	1572738.cif
294991	2024-10-03	cif/ Adding structures of 1572736, 1572737, 1572738, 1572739, 1572740, 1572741, 1572742, 1572743, 1572744, 1572745, 1572746 via cif-deposit CGI script.	1572738.cif