Crystallography Open Database

Information card for entry 4514494

Preview

Coordinates	4514494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H48 N2 O4
Calculated formula	C55 H48 N2 O4
SMILES	O(c1ccc(N(c2ccc(cc2)c2ccc3c(c2)C(c2c3ccc(c2)c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)(C)C)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	12.8981 ± 0.0005 Å
b	14.2252 ± 0.0005 Å
c	14.3543 ± 0.0006 Å
α	105.562 ± 0.001°
β	102.057 ± 0.001°
γ	115.755 ± 0.001°
Cell volume	2118.25 ± 0.15 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0843
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1554
Weighted residual factors for all reflections included in the refinement	0.1763
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
219682 (current)	2019-10-28	cif/ Adding structures of 4514494 via cif-deposit CGI script.	4514494.cif