Crystallography Open Database

Information card for entry 4118286

Preview

Coordinates	4118286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 F2 N O
Calculated formula	C8 H7 F2 N O
SMILES	FC(F)C(=O)Nc1ccccc1
Title of publication	Can a C-H...O Interaction Be a Determinant of Conformation?
Authors of publication	Christopher R. Jones; Pranjal K. Baruah; Amber L. Thompson; Steve Scheiner; Martin D. Smith
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	12064 - 12071
a	15.8014 ± 0.0006 Å
b	10.5452 ± 0.0003 Å
c	9.517 ± 0.0003 Å
α	90°
β	102.319 ± 0.004°
γ	90°
Cell volume	1549.29 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.0474
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for all reflections	0.1057
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	0.9835
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4118286.cif
75810	2013-03-13	cif/ Adding structures of 4118286 via cif-deposit CGI script.	4118286.cif