Crystallography Open Database

Information card for entry 7236388

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Coordinates	7236388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H72 N4 O9 S2
Calculated formula	C92.796 H73.204 N5 O10 S2
Title of publication	A highly hindered bithiophene-functionalized dispiro-oxepine derivative as an efficient hole transporting material for perovskite solar cells
Authors of publication	Rakstys, Kasparas; Paek, Sanghyun; Sohail, Muhammad; Gao, Peng; Cho, Kyung Taek; Gratia, Paul; Lee, Yonghui; Dahmen, Klaus H.; Nazeeruddin, Mohammad Khaja
Journal of publication	Journal of Materials Chemistry A
Year of publication	2016
Journal volume	4
Journal issue	47
Pages of publication	18259
a	25.4756 ± 0.0019 Å
b	16.5543 ± 0.0011 Å
c	19.534 ± 0.0013 Å
α	90°
β	107.428 ± 0.008°
γ	90°
Cell volume	7859.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 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	0.143
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for significantly intense reflections	0.2314
Weighted residual factors for all reflections included in the refinement	0.2758
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
235466 (current)	2019-11-23	cif/ Adding structures of 7236388 via cif-deposit CGI script.	7236388.cif