Crystallography Open Database

Information card for entry 1557374

Preview

Coordinates	1557374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97 H78 Cl2 N4 O8 S2
Calculated formula	C97 H78 Cl2 N4 O8 S2
Title of publication	D‒π‒D molecular semiconductors for perovskite solar cells: the superior role of helical versus planar π-linkers
Authors of publication	Xu, Niansheng; Zheng, Aibin; Wei, Yuefang; Yuan, Yi; Zhang, Jing; Lei, Ming; Wang, Peng
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	13
Pages of publication	3418 - 3426
a	10.5796 ± 0.0014 Å
b	13.7266 ± 0.0018 Å
c	14.368 ± 0.0018 Å
α	85.956 ± 0.005°
β	83.941 ± 0.005°
γ	82.064 ± 0.005°
Cell volume	2051.7 ± 0.5 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.01 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	0.1839
Residual factor for significantly intense reflections	0.1059
Weighted residual factors for significantly intense reflections	0.3102
Weighted residual factors for all reflections included in the refinement	0.3784
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
257349 (current)	2020-10-06	cif/ Updating files of 1557372, 1557373, 1557374 Original log message: Adding full bibliography for 1557372--1557374.cif.	1557374.cif
250238	2020-04-05	cif/ Updating files of 1557372, 1557373, 1557374 Original log message: Adding full bibliography for 1557372--1557374.cif.	1557374.cif
248427	2020-02-25	cif/ Adding structures of 1557372, 1557373, 1557374 via cif-deposit CGI script.	1557374.cif