Crystallography Open Database

Information card for entry 1544040

Preview

Coordinates	1544040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H38 N2 O4 S2
Calculated formula	C46 H38 N2 O4 S2
SMILES	s1c(c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)cc2sc(c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc12
Title of publication	Donor‒π‒donor type hole transporting materials: marked π-bridge effects on optoelectronic properties, solid-state structure, and perovskite solar cell efficiency
Authors of publication	Paek, S.; Zimmermann, I.; Gao, P.; Gratia, P.; Rakstys, K.; Grancini, G.; Nazeeruddin, Mohammad Khaja; Rub, Malik Abdul; Kosa, Samia A.; Alamry, Khalid A.; Asiri, Abdullah M.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	6068
a	11.0264 ± 0.0006 Å
b	10.3433 ± 0.0014 Å
c	17.0214 ± 0.0017 Å
α	90°
β	93.313 ± 0.005°
γ	90°
Cell volume	1938 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.15 K
Number of distinct elements	5
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	0.0787
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.164
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
186281 (current)	2016-09-08	cif/ Adding structures of 1544038, 1544039, 1544040 via cif-deposit CGI script.	1544040.cif