Crystallography Open Database

Information card for entry 4513840

Preview

Coordinates	4513840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H10 F6 O2
Calculated formula	C17 H10 F6 O2
Title of publication	Nickel-Catalyzed Regio- and Stereoselective Hydrocarboxylation of Alkynes with Formic Acid through Catalytic CO Recycling
Authors of publication	Fu, Ming-Chen; Shang, Rui; Cheng, Wan-Min; Fu, Yao
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	4
Pages of publication	2501
a	5.622 ± 0.005 Å
b	15.483 ± 0.005 Å
c	18.549 ± 0.005 Å
α	90 ± 0.005°
β	94.841 ± 0.005°
γ	90 ± 0.005°
Cell volume	1608.8 ± 1.6 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	4
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	0.0903
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1862
Weighted residual factors for all reflections included in the refinement	0.2059
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
181414 (current)	2016-04-04	cif/ Updating files of 4513840, 4513841 Original log message: Adding full bibliography for 4513840--4513841.cif.	4513840.cif
178192	2016-03-15	cif/ Adding structures of 4513840 via cif-deposit CGI script.	4513840.cif