Crystallography Open Database

Information card for entry 4126426

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Coordinates	4126426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H14 B F5 N2 O2
Calculated formula	C26 H14 B F5 N2 O2
SMILES	FC(F)(F)C1=c2[n](c3c(oc(c3)c3ccccc3)c2)[B](F)(F)n2c1cc1oc(cc21)c1ccccc1
Title of publication	Small Molecule Near-Infrared BODIPY Donors for Organic Tandem Solar Cells.
Authors of publication	Li, Tian-Yi; Meyer, Toni; Ma, Zaifei; Benduhn, Johannes; Koerner, Christian; Zeika, Olaf; Vandewal, Koen; Leo, Karl
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	5.00279 ± 0.0001 Å
b	16.5993 ± 0.0002 Å
c	24.777 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2057.55 ± 0.05 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201084 (current)	2017-09-21	cif/ Adding structures of 4126426 via cif-deposit CGI script.	4126426.cif