Crystallography Open Database

Information card for entry 1552857

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Structure parameters

Formula	C43 H38 N2 O2
Calculated formula	C43 H38 N2 O2
SMILES	c12cc(ccc1c1ccc(cc1C12OCCO1)N(c1ccc(C)cc1)c1ccc(C)cc1)N(c1ccc(cc1)C)c1ccc(C)cc1
Title of publication	Dopant-free molecular hole transport material that mediates a 20% power conversion efficiency in a perovskite solar cell
Authors of publication	Cao, Yang; Li, Yunlong; Morrissey, Thomas; Lam, Brian; Patrick, Brian O.; Dvorak, David; Xia, Zhicheng; Kelly, Timothy L.; Berlinguette, Curtis P.
Journal of publication	Energy & Environmental Science
Year of publication	2019
a	10.5358 ± 0.001 Å
b	12.5714 ± 0.0012 Å
c	15.0206 ± 0.0014 Å
α	101.715 ± 0.002°
β	107.958 ± 0.002°
γ	109.766 ± 0.002°
Cell volume	1672.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0689
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552857.cif
227644	2019-11-12	cif/ Adding structures of 1552857 via cif-deposit CGI script.	1552857.cif