Crystallography Open Database

Information card for entry 1545374

Preview

Coordinates	1545374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 B2 F4 N2 O4 S2
Calculated formula	C32 H30 B2 F4 N2 O4 S2
SMILES	S(=O)(C)C.S(=O)(C)C.F[B]1(F)Oc2c(c3c(cc2)cccc3)C=[N]1c1ccc([N]2=Cc3c(O[B]2(F)F)ccc2ccccc32)cc1
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	9.6836 ± 0.0007 Å
b	5.634 ± 0.0004 Å
c	27.2833 ± 0.0019 Å
α	90°
β	96.073 ± 0.002°
γ	90°
Cell volume	1480.15 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
192737 (current)	2017-03-02	cif/ Adding structures of 1545371, 1545372, 1545373, 1545374, 1545375 via cif-deposit CGI script.	1545374.cif