Crystallography Open Database

Information card for entry 4512187

Preview

Coordinates	4512187.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4-difluorophenylboronic acid
Formula	C6 H5 B F2 O2
Calculated formula	C6 H5 B F2 O2
SMILES	Fc1cc(F)c(cc1)B(O)O
Title of publication	Hydrogen-Bonded Dimeric Synthon of Fluoro-Substituted Phenylboronic Acids versus Supramolecular Organization in Crystals
Authors of publication	Madura, Izabela D.; Czerwińska, Karolina; Sołdańska, Dominika
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5912
a	3.67926 ± 0.00011 Å
b	12.2868 ± 0.0004 Å
c	14.3179 ± 0.0004 Å
α	90°
β	93.057 ± 0.003°
γ	90°
Cell volume	646.34 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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 all reflections	0.0412
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179668 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21.	4512187.cif
126836	2014-11-11	cif/ Updating files of 4512180, 4512181, 4512182, 4512183, 4512184, 4512185, 4512186, 4512187 Original log message: Adding full bibliography for 4512180--4512187.cif.	4512187.cif
125678	2014-10-22	cif/ Adding structures of 4512180, 4512181, 4512182, 4512183, 4512184, 4512185, 4512186, 4512187 via cif-deposit CGI script.	4512187.cif