Crystallography Open Database

Information card for entry 1572737

Preview

Coordinates	1572737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H35 Au Cl N5 O0
Calculated formula	C31 H35 Au Cl N5
SMILES	[Au]12(=C3N(c4ccccc4N3Cc3cccc(c13)CN1c3ccccc3N(C=21)C(C)C)C(C)C)C.[Cl-].N#CC
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	9.2394 ± 0.0004 Å
b	13.0032 ± 0.0007 Å
c	13.1246 ± 0.0007 Å
α	82.772 ± 0.003°
β	84.032 ± 0.003°
γ	85.266 ± 0.003°
Cell volume	1551.95 ± 0.14 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0826
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1574
Weighted residual factors for all reflections included in the refinement	0.1694
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296393 (current)	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.	1572737.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.	1572737.cif