Crystallography Open Database

Information card for entry 4126427

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Structure parameters

Formula	C28 H18 B F5 N2 O2
Calculated formula	C28 H18 B F5 N2 O2
SMILES	FC(F)(F)C1=c2[n](c3c(oc(c3)c3ccc(cc3)C)c2)[B](F)(F)n2c1cc1oc(cc21)c1ccc(cc1)C
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	10.3958 ± 0.0003 Å
b	13.9619 ± 0.0004 Å
c	17.5164 ± 0.0006 Å
α	110.447 ± 0.003°
β	95.912 ± 0.002°
γ	101.347 ± 0.002°
Cell volume	2294.5 ± 0.14 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126427.cif
201085	2017-09-21	cif/ Adding structures of 4126427 via cif-deposit CGI script.	4126427.cif