Crystallography Open Database

Information card for entry 1573622

Preview

Coordinates	1573622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H118 F6 N6 O2 S4
Calculated formula	C98 H118 F6 N6 O2 S4
Title of publication	Fluorinated and methylated <i>ortho</i>-benzodipyrrole-based acceptors suppressing charge recombination and minimizing energy loss in organic photovoltaics.
Authors of publication	Wang, Yan-Bo; Tsai, Chia-Lin; Xue, Yung-Jing; Jiang, Bing-Huang; Lu, Han-Cheng; Hong, Jun-Cheng; Huang, Yu-Chi; Huang, Kuo-Hsiu; Chien, Su-Ying; Chen, Chih-Ping; Cheng, Yen-Ju
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	7
Pages of publication	3259 - 3274
a	25.2111 ± 0.0008 Å
b	22.7564 ± 0.0008 Å
c	33.5239 ± 0.0011 Å
α	90°
β	108.292 ± 0.0011°
γ	90°
Cell volume	18261.3 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.3081
Residual factor for significantly intense reflections	0.1997
Weighted residual factors for significantly intense reflections	0.4729
Weighted residual factors for all reflections included in the refinement	0.5593
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298141 (current)	2025-03-04	cif/ Updating files of 1573622, 1573623 Original log message: Adding full bibliography for 1573622--1573623.cif.	1573622.cif
297245	2025-01-10	cif/ Adding structures of 1573622, 1573623 via cif-deposit CGI script.	1573622.cif