Crystallography Open Database

Information card for entry 4514442

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Structure parameters

Formula	C83 H70 Cl2 N4 O8
Calculated formula	C83 H70 Cl2 N4 O8
SMILES	ClCCl.c12cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)ccc1c1c(c3c2c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2c2c3cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)cc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
Title of publication	Double-Helicene-Based Hole-Transporter for Perovskite Solar Cells with 22% Efficiency and Operation Durability
Authors of publication	Ren, Ming; Wang, Jianan; Xie, Xinrui; Zhang, Jing; Wang, Peng
Journal of publication	ACS Energy Letters
Year of publication	2019
Pages of publication	2683
a	34.337 ± 0.002 Å
b	15.5018 ± 0.001 Å
c	28.7158 ± 0.0019 Å
α	90°
β	114.458 ± 0.003°
γ	90°
Cell volume	13913.4 ± 1.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1107
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.2754
Weighted residual factors for all reflections included in the refinement	0.3098
Goodness-of-fit parameter for all reflections included in the refinement	1.2
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514442.cif
219545	2019-10-28	cif/ Adding structures of 4514442 via cif-deposit CGI script.	4514442.cif