Crystallography Open Database

Information card for entry 1565053

Preview

Coordinates	1565053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H39 Au Cl5 P
Calculated formula	C34 H39 Au Cl5 P
SMILES	[Au]([P](Cc1c2c3cccc(Cl)c3c2ccc1)(C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3)Cl.ClC(Cl)Cl
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	9.92305 ± 0.00009 Å
b	19.50021 ± 0.00019 Å
c	17.045 ± 0.0002 Å
α	90°
β	98.0719 ± 0.001°
γ	90°
Cell volume	3265.56 ± 0.06 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 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	0.0249
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.0474
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1565053.cif