Crystallography Open Database

Information card for entry 1545372

Preview

Coordinates	1545372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H20 B2 Cl2 F4 N2 O2
Calculated formula	C29 H20 B2 Cl2 F4 N2 O2
SMILES	[B]1(F)(F)[N](=Cc2c(ccc3ccccc23)O1)c1ccccc1[N]1[B](F)(F)Oc2c(C=1)c1ccccc1cc2.C(Cl)Cl
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	11.2748 ± 0.0014 Å
b	14.4752 ± 0.0018 Å
c	17.3 ± 0.002 Å
α	110.39 ± 0.003°
β	90.141 ± 0.003°
γ	100.184 ± 0.003°
Cell volume	2598.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	1545372.cif