Crystallography Open Database

Information card for entry 1565049

Preview

Coordinates	1565049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H64 Au2 B2 Cl4 F8 O5 P2
Calculated formula	C42 H52 Au2 B2 Cl2 F8 P2
SMILES	[B](F)(F)(F)[F-].[Au]123[cH]4c(c5c(c[cH]14)c1c(cccc51)Cl)C[P]([Au]13[cH]3c(c4c(c[cH]13)c1c(cccc41)Cl)C[P]2(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.[B](F)(F)(F)[F-]
Title of publication	Chelation-Assisted C-C Bond Activation of Biphenylene by Gold(I) Halides
Authors of publication	Beucher, Helene; Schoergenhumer, Johannes; Merino, Estíbaliz; Nevado, Cristina
Journal of publication	Chemical Science
Year of publication	2021
a	20.5063 ± 0.0004 Å
b	18.3561 ± 0.0003 Å
c	15.088 ± 0.0003 Å
α	90°
β	110.527 ± 0.002°
γ	90°
Cell volume	5318.76 ± 0.19 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.0546
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation probe	x-ray
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
270106 (current)	2021-10-29	cif/ Adding structures of 1565048, 1565049, 1565050, 1565051, 1565052, 1565053, 1565054, 1565055 via cif-deposit CGI script.	1565049.cif