Crystallography Open Database

Information card for entry 7116289

Preview

Coordinates	7116289.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(4-bromo-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Formula	C12 H15 B Br F O2
Calculated formula	C12 H15 B Br F O2
SMILES	Brc1ccc(B2OC(C)(C(O2)(C)C)C)c(F)c1
Title of publication	Regioselective electrophilic borylation of haloarenes.
Authors of publication	Del Grosso, Alessandro; Ayuso Carrillo, Josue; Ingleson, Michael J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	14
Pages of publication	2878
a	13.8821 ± 0.0008 Å
b	7.6711 ± 0.0004 Å
c	12.4528 ± 0.0006 Å
α	90°
β	92.002 ± 0.005°
γ	90°
Cell volume	1325.3 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.0747
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
180276 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/62.	7116289.cif
130947	2015-02-04	cif/ Updating files of 7116287, 7116288, 7116289, 7116290 Original log message: Adding full bibliography for 7116287--7116290.cif.	7116289.cif
129371	2015-01-06	cif/ Adding structures of 7116287, 7116288, 7116289, 7116290 via cif-deposit CGI script.	7116289.cif