Crystallography Open Database

Information card for entry 7246806

Preview

Coordinates	7246806.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Name eingeben
Chemical name	EDOT-Amide-TPA
Formula	C50 H48 N4 O9 S2
Calculated formula	C50 H48 N4 O9 S2
SMILES	s1c(c2OCCOc2c1C(=O)Nc1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C(=O)Nc1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.S(=O)(C)C
Title of publication	Behind the scenes: insights into the structural properties of amide-based hole-transporting materials for lead-free perovskite solar cells
Authors of publication	Wolf, Florian; Sirtl, Maximilian T.; Klenk, Sebastian; Wurzenberger, Maximilian H. H.; Armer, Melina; Dörflinger, Patrick; Ganswindt, Patrick; Guntermann, Roman; Dyakonov, Vladimir; Bein, Thomas
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	21
Pages of publication	3142 - 3149
a	7.7358 ± 0.0005 Å
b	14.8013 ± 0.0009 Å
c	20.4291 ± 0.0012 Å
α	104.624 ± 0.005°
β	95.034 ± 0.005°
γ	94.905 ± 0.005°
Cell volume	2240.5 ± 0.2 Å³
Cell temperature	129 ± 2 K
Ambient diffraction temperature	129 ± 2 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	0.1323
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation probe	x-ray
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
284275 (current)	2023-06-05	cif/ Updating files of 7246806 Original log message: Adding full bibliography for 7246806.cif.	7246806.cif
283835	2023-05-18	cif/ Adding structures of 7246806 via cif-deposit CGI script.	7246806.cif