Crystallography Open Database

Information card for entry 4509849

Preview

Coordinates	4509849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 B F2 O4
Calculated formula	C12 H13 B F2 O4
SMILES	F[B]1(F)[O]=C(c2ccc(OC)cc2)C=C(OCC)O1
Title of publication	General design strategy for aromatic ketone-based single-component dual-emissive materials.
Authors of publication	Zhang, Xuepeng; Xie, Tongqing; Cui, Minxin; Yang, Li; Sun, Xingxing; Jiang, Jun; Zhang, Guoqing
Journal of publication	ACS applied materials & interfaces
Year of publication	2014
Journal volume	6
Journal issue	4
Pages of publication	2279 - 2284
a	6.9547 ± 0.0011 Å
b	8.5168 ± 0.0014 Å
c	11.8751 ± 0.0018 Å
α	82.715 ± 0.013°
β	78.561 ± 0.013°
γ	67.088 ± 0.016°
Cell volume	634.06 ± 0.19 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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 all reflections	0.0811
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
179634 (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 4/50/98.	4509849.cif
104081	2014-03-10	cif/ Adding structures of 4509849 via cif-deposit CGI script.	4509849.cif