Crystallography Open Database

Information card for entry 1540542

Preview

Coordinates	1540542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H94 Au B F4 N2 O3
Calculated formula	C58 H94 Au B F4 N2 O3
SMILES	[Au](=C=C=C1N(C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C(CC1(CC)CC)(C)C)c1c(cccc1C(C)C)C(C)C.[B](F)(F)(F)[F-].O1CCCC1.O1CCCC1.O1CCCC1
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	12.4983 ± 0.0008 Å
b	12.6057 ± 0.0009 Å
c	18.1384 ± 0.0012 Å
α	98.507 ± 0.002°
β	92.517 ± 0.0019°
γ	95.084 ± 0.0019°
Cell volume	2810.4 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	1.212
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.	1540542.cif
170346	2015-11-17	cif/ Adding structures of 1540542, 1540543, 1540544 via cif-deposit CGI script.	1540542.cif