Crystallography Open Database

Information card for entry 4500479

Preview

Coordinates	4500479.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-chloro-4-fluoro benzoic acid
Formula	C7 H4 Cl F O2
Calculated formula	C7 H4 Cl F O2
Title of publication	Charge Density Analysis of Heterohalogen (Cl···F) and Homohalogen (F···F) Intermolecular Interactions in Molecular Crystals: Importance of the Extent of Polarizability
Authors of publication	Hathwar, Venkatesha R.; Guru Row, Tayur N.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	4
Pages of publication	1338
a	3.7321 ± 0.0001 Å
b	7.7308 ± 0.0002 Å
c	12.0995 ± 0.0004 Å
α	77.092 ± 0.002°
β	85.07 ± 0.002°
γ	76.459 ± 0.002°
Cell volume	330.607 ± 0.017 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 significantly intense reflections	0.012
Weighted residual factors for all reflections included in the refinement	0.0306
RFsqd	0.0208
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179535 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/04.	4500479.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500479.cif
34512	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500479 via cif-deposit CGI script.	4500479.cif