Crystallography Open Database

Information card for entry 1540544

Preview

Coordinates	1540544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H74 Au B Cl4 F4 N2
Calculated formula	C50 H74 Au B Cl4 F4 N2
SMILES	[Au](=C=C=C1N(C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)C(C)C)=C=C=C1N(c2c(cccc2C(C)C)C(C)C)C(C)(CC1(CC)CC)C.ClCCl.ClCCl.[B](F)(F)(F)[F-]
Title of publication	Isolation of cationic and neutral (allenylidene)(carbene) and bis(allenylidene)gold complexes
Authors of publication	Jin, Liqun; Melaimi, Mohand; Kostenko, Arseni; Karni, Miriam; Apeloig, Yitzhak; Moore, Curtis E.; Rheingold, Arnold L.; Bertrand, Guy
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	150
a	15.393 ± 0.004 Å
b	14.569 ± 0.004 Å
c	24.605 ± 0.006 Å
α	90°
β	106.993 ± 0.005°
γ	90°
Cell volume	5277 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1203
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
175931 (current)	2016-02-05	cif/ Updating files of 1540542, 1540543, 1540544 Original log message: Adding full bibliography for 1540542--1540544.cif.	1540544.cif
170346	2015-11-17	cif/ Adding structures of 1540542, 1540543, 1540544 via cif-deposit CGI script.	1540544.cif