Crystallography Open Database

Information card for entry 1545373

Preview

Coordinates	1545373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 B2 F4 N2 O2
Calculated formula	C28 H18 B2 F4 N2 O2
SMILES	F[B]1(F)Oc2ccc3ccccc3c2C=[N]1c1cccc([N]2=Cc3c(O[B]2(F)F)ccc2ccccc32)c1
Title of publication	Structure and electronics in dimeric boron π expanded azine and salphen complexes.
Authors of publication	Crandall, Laura A.; Dawadi, Mahesh B.; Burrell, Tailon; Odoom, Adwoa; Ziegler, Christopher J.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2017
a	10.5217 ± 0.0009 Å
b	12.6033 ± 0.001 Å
c	16.7317 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2218.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.2133
Weighted residual factors for all reflections included in the refinement	0.2147
Goodness-of-fit parameter for all reflections included in the refinement	1.159
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192737 (current)	2017-03-02	cif/ Adding structures of 1545371, 1545372, 1545373, 1545374, 1545375 via cif-deposit CGI script.	1545373.cif