Crystallography Open Database

Information card for entry 7205985

7205984 << 7205985 >> 7205986

Preview

Coordinates	7205985.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-Fluorobenzoic acid‒4-acetylpyridine (1/1)
Formula	C14 H12 F N O3
Calculated formula	C14 H12 F N O3
Title of publication	Conformational polymorphism of the molecular complex of 3-fluorobenzoic acid with 4-acetylpyridine
Authors of publication	Thomas, Lynne H.; Craig, Gavin A.; Gutmann, Matthias J.; Parkin, Andrew; Shankland, Kenneth; Wilson, Chick C.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	10
Pages of publication	3349
a	10.0498 ± 0.0011 Å
b	10.5779 ± 0.0008 Å
c	11.5045 ± 0.0008 Å
α	90°
β	92.026 ± 0.004°
γ	90°
Cell volume	1222.23 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
180390 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/59.	7205985.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205985.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205985.cif
21304	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7205985, 7205986, 7205987, 7205988, 7205989, 7205990, 7205991 via cif-deposit CGI script.	7205985.cif