Crystallography Open Database

Information card for entry 1545665

Preview

Coordinates	1545665.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	o-tol
Formula	C16 H13 B F2 O2
Calculated formula	C16 H13 B F2 O2
SMILES	[O]1=C(C=C(O[B]1(F)F)c1c(cccc1)C)c1ccccc1
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	8.2331 ± 0.0006 Å
b	13.1144 ± 0.001 Å
c	25.5836 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2762.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1237
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.2059
Weighted residual factors for all reflections included in the refinement	0.2586
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
194645 (current)	2017-04-01	cif/ Adding structures of 1545665, 1545666, 1545667 via cif-deposit CGI script.	1545665.cif