Crystallography Open Database

Information card for entry 7226611

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Structure parameters

Chemical name	1,4,7,10,13-Pentaoxa-16,19-dithiacycloheneicos-17-ene-17,18-dicarbonitrile
Formula	C16 H24 N2 O5 S2
Calculated formula	C16 H24 N2 O5 S2
SMILES	S1C(=C(SCCOCCOCCOCCOCCOCC1)C#N)C#N
Title of publication	Simple Biphenyl or Carbazole Derivatives with Four Di(anisyl)amino Substituents as Efficient Hole-Transporting Materials for Perovskite Solar Cells
Authors of publication	Shao, Jiang-Yang; Li, Dongmei; Tang, Kun; Zhong, Yu-Wu; Meng, Qingbo
Journal of publication	RSC Adv.
Year of publication	2016
a	11.935 ± 0.001 Å
b	19.752 ± 0.001 Å
c	8.362 ± 0.001 Å
α	90°
β	99.27 ± 0.01°
γ	90°
Cell volume	1945.5 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0521
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for all reflections	0.112
Weighted residual factors for significantly intense reflections	0.1038
Goodness-of-fit parameter for all reflections	1.038
Goodness-of-fit parameter for significantly intense reflections	1.062
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226611.cif
186738	2016-09-23	cif/ Adding structures of 7226611 via cif-deposit CGI script.	7226611.cif