Crystallography Open Database

Information card for entry 4514493

Preview

Coordinates	4514493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H40 N2 O4
Calculated formula	C43 H40 N2 O4
SMILES	O(c1ccc(N(c2cc3c(cc2)c2c(C3(C)C)cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)c2ccc(OC)cc2)cc1)C
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	9.956 ± 0.0004 Å
b	28.6966 ± 0.0011 Å
c	12.1913 ± 0.0004 Å
α	90°
β	97.512 ± 0.002°
γ	90°
Cell volume	3453.2 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.98 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1343
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
219681 (current)	2019-10-28	cif/ Adding structures of 4514493 via cif-deposit CGI script.	4514493.cif