Crystallography Open Database

Information card for entry 8000281

Preview

Coordinates	8000281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H13 B F4 N2 O2
Calculated formula	C25 H13 B F4 N2 O2
SMILES	F[B]1(F)[n]2c(=Cc3n1c1c(oc(c1)c1ccc(F)cc1)c3)cc1oc(cc21)c1ccc(F)cc1
Title of publication	Effect of H- and J-Aggregation on the Photophysical and Voltage Loss of Boron Dipyrromethene Small Molecules in Vacuum-Deposited Organic Solar Cells.
Authors of publication	Li, Tian-Yi; Benduhn, Johannes; Qiao, Zhi; Liu, Yuan; Li, Yue; Shivhare, Rishi; Jaiser, Frank; Wang, Pei; Ma, Jie; Zeika, Olaf; Neher, Dieter; Mannsfeld, Stefan C. B.; Ma, Zaifei; Vandewal, Koen; Leo, Karl
Journal of publication	The journal of physical chemistry letters
Year of publication	2019
Pages of publication	2684 - 2691
a	9.8223 ± 0.0006 Å
b	19.3229 ± 0.0002 Å
c	17.8964 ± 0.0011 Å
α	90°
β	144.97 ± 0.014°
γ	90°
Cell volume	1949.7 ± 0.7 Å³
Cell temperature	100.1 ± 0.6 K
Ambient diffraction temperature	100.1 ± 0.6 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
215113 (current)	2019-05-13	cif/ Adding structures of 8000281 via cif-deposit CGI script.	8000281.cif