Crystallography Open Database

Information card for entry 4031329

Preview

Coordinates	4031329.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H7 Br F6 O2
Calculated formula	C11 H7 Br F6 O2
SMILES	C(=O)(c1cccc(c1Br)C)OC(C(F)(F)F)C(F)(F)F
Title of publication	Unraveling the Role of Alkyl F on CH-π Interactions and Uncovering the Tipping Point for Fluorophobicity.
Authors of publication	Ams, Mark R.; Fields, Michael; Grabnic, Timothy; Janesko, Benjamin G.; Zeller, Matthias; Sheridan, Rose; Shay, Amanda
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	15
Pages of publication	7764 - 7769
a	7.1474 ± 0.0004 Å
b	9.7769 ± 0.0005 Å
c	10.0809 ± 0.0006 Å
α	67.2457 ± 0.0017°
β	86.5387 ± 0.0019°
γ	78.9053 ± 0.0018°
Cell volume	637.4 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154679 (current)	2015-09-06	cif/ Updating files of 4031325, 4031326, 4031327, 4031328, 4031329 Original log message: Adding full bibliography for 4031325--4031329.cif.	4031329.cif
152619	2015-07-30	cif/ Adding structures of 4031329 via cif-deposit CGI script.	4031329.cif