Crystallography Open Database

Information card for entry 4003237

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Structure parameters

Formula	C64 H60 Cl4 F2 N4 O8
Calculated formula	C64 H60 Cl4 F2 N4 O8
SMILES	c1(c(F)c(c(c(c1N(c1ccc(OC)cc1)c1ccc(OC)cc1)F)N(c1ccc(cc1)OC)c1ccc(OC)cc1)N(c1ccc(OC)cc1)c1ccc(OC)cc1)N(c1ccc(cc1)OC)c1ccc(OC)cc1.C(Cl)Cl.C(Cl)Cl
Title of publication	One-Step Facile Synthesis of a Simple Hole Transport Material for Efficient Perovskite Solar Cells
Authors of publication	Chen, Hu; Bryant, Daniel; Troughton, Joel; Kirkus, Mindaugas; Neophytou, Marios; Miao, Xiaohe; Durrant, James R.; McCulloch, Iain
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	8
Pages of publication	2515
a	12.2088 ± 0.0008 Å
b	19.5943 ± 0.0012 Å
c	12.295 ± 0.0008 Å
α	90°
β	99.209 ± 0.003°
γ	90°
Cell volume	2903.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0558
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4003237.cif
231453	2019-11-22	cif/ Adding structures of 4003237 via cif-deposit CGI script.	4003237.cif