Crystallography Open Database

Information card for entry 1548858

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Structure parameters

Formula	C46 H34 N4
Calculated formula	C46 H34 N4
SMILES	Cc1ccc(cc1)N(c1ccc(cc1)C)c1ccc2c3ccc(c4c(c(cc(c2c1)c34)C#N)C#N)N(c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Fluoranthene-based dopant-free hole transporting materials for efficient perovskite solar cells.
Authors of publication	Sun, Xianglang; Xue, Qifan; Zhu, Zonglong; Xiao, Qi; Jiang, Kui; Yip, Hin-Lap; Yan, He; Li, Zhong'an
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	10
Pages of publication	2698 - 2704
a	11.856 ± 0.007 Å
b	12.147 ± 0.007 Å
c	13.446 ± 0.008 Å
α	102.687 ± 0.008°
β	111.422 ± 0.008°
γ	93.005 ± 0.009°
Cell volume	1739.8 ± 1.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1331
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.197
Weighted residual factors for all reflections included in the refinement	0.2394
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548858.cif
228639	2019-11-17	cif/ Updating files of 1548856, 1548857, 1548858 Original log message: Adding full bibliography for 1548856--1548858.cif.	1548858.cif
206095	2018-02-03	cif/ Adding structures of 1548856, 1548857, 1548858 via cif-deposit CGI script.	1548858.cif