Crystallography Open Database

Information card for entry 1557373

Preview

Coordinates	1557373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H36 N2 O4 S
Calculated formula	C48 H36 N2 O4 S
SMILES	s1c2cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c3c4c2c2c1cc(N(c1ccc(OC)cc1)c1ccc(OC)cc1)c1c2c(c4ccc3)ccc1
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	9.2973 ± 0.0003 Å
b	11.5371 ± 0.0004 Å
c	17.8524 ± 0.0006 Å
α	99.629 ± 0.001°
β	101.049 ± 0.001°
γ	97.562 ± 0.001°
Cell volume	1826.25 ± 0.11 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1557373.cif
250238	2020-04-05	cif/ Updating files of 1557372, 1557373, 1557374 Original log message: Adding full bibliography for 1557372--1557374.cif.	1557373.cif
248427	2020-02-25	cif/ Adding structures of 1557372, 1557373, 1557374 via cif-deposit CGI script.	1557373.cif