Crystallography Open Database

Information card for entry 4514495

Preview

Coordinates	4514495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H38 N2 O4 S3
Calculated formula	C48 H38 N2 O4 S3
SMILES	c12c(cc(s1)c1ccc(cc1)N(c1ccc(OC)cc1)c1ccc(OC)cc1)sc1c2sc(c1)c1ccc(cc1)N(c1ccc(OC)cc1)c1ccc(OC)cc1
Title of publication	Unraveling the Structure-Property Relationship of Molecular Hole-Transporting Materials for Perovskite Solar Cells.
Authors of publication	Fang, Lingyi; Zheng, Aibin; Ren, Ming; Xie, Xinrui; Wang, Peng
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	42
Pages of publication	39001 - 39009
a	26.243 ± 0.003 Å
b	10.2462 ± 0.0006 Å
c	15.509 ± 0.0012 Å
α	90°
β	103.808 ± 0.008°
γ	90°
Cell volume	4049.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
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	0.0794
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
219683 (current)	2019-10-28	cif/ Adding structures of 4514495 via cif-deposit CGI script.	4514495.cif