Crystallography Open Database

Information card for entry 1545666

Preview

Coordinates	1545666.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	p-xyBF2
Formula	C17 H15 B F2 O2
Calculated formula	C17 H15 B F2 O2
SMILES	c1(C2=[O][B](OC(=C2)c2cc(ccc2C)C)(F)F)ccccc1
Title of publication	Cooperative Effects of o- and m-Methyl Groups on the Intramolecular Charge-Transfer Emission Properties of Dibenzoylmethanatoboron Difluorides
Authors of publication	Tanaka, Mirai; Muraoka, Shunsuke; Matsui, Yasunori; Ohta, Eisuke; Ogaki, Takuya; Mizuno, Kazuhiko; Ikeda, Hiroshi
Journal of publication	Photochem. Photobiol. Sci.
Year of publication	2017
a	14.2946 ± 0.0013 Å
b	14.013 ± 0.001 Å
c	15.2327 ± 0.0011 Å
α	90°
β	104.76 ± 0.003°
γ	90°
Cell volume	2950.6 ± 0.4 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.126
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1484
Weighted residual factors for all reflections included in the refinement	0.1931
Goodness-of-fit parameter for all reflections included in the refinement	0.876
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1545666.cif
194645	2017-04-01	cif/ Adding structures of 1545665, 1545666, 1545667 via cif-deposit CGI script.	1545666.cif