Crystallography Open Database

Information card for entry 1544177

Preview

Coordinates	1544177.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	F2
Chemical name	2,2-difluoro-4-(furan-2-yl)-6-(4-(naphthalen-2-yl)phenyl)-2H-1,3,2-dioxaborinin-1-ium-2-uide
Formula	C23 H15 B F2 O3
Calculated formula	C23 H15 B F2 O3
SMILES	O1C(=CC(=[O][B]1(F)F)c1ccc(c2cc3c(cccc3)cc2)cc1)c1occc1
Title of publication	Synthesis, characterization and properties of furan-containing difluoroboron complexes
Authors of publication	Liu, Chun; Zhang, Hao; Zhao, Jianzhang
Journal of publication	RSC Advances
Year of publication	2016
Journal volume	6
Journal issue	95
Pages of publication	92341 - 92348
a	16.88 Å
b	9.056 Å
c	11.782 Å
α	90°
β	97.5°
γ	90°
Cell volume	1785.65 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0879
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1544177.cif
186672	2016-09-21	cif/ Adding structures of 1544176, 1544177 via cif-deposit CGI script.	1544177.cif