Crystallography Open Database

Information card for entry 1516194

Preview

Coordinates	1516194.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	p-flurobenzoic acid
Formula	C7 H5 F O2
Calculated formula	C7 H5 F O2
SMILES	Fc1ccc(cc1)C(=O)O
Title of publication	Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.
Authors of publication	Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.
Journal of publication	The journal of physical chemistry. A
Year of publication	2011
Journal volume	115
Journal issue	45
Pages of publication	12852 - 12863
a	3.7041 ± 0.0002 Å
b	6.2642 ± 0.0004 Å
c	26.6604 ± 0.0017 Å
α	90°
β	92.96 ± 0.003°
γ	90°
Cell volume	617.78 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.027
Residual factor for significantly intense reflections	0.025
Weighted residual factors for all reflections included in the refinement	0.057
RFsqd	0.025
Goodness-of-fit parameter for all reflections included in the refinement	1.48
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516194.cif
114239	2014-05-23	cif/ Adding structures of 1516194 via cif-deposit CGI script.	1516194.cif