Crystallography Open Database

Information card for entry 4102156

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Structure parameters

Formula	C50 H52 N6 O2
Calculated formula	C50 H52 N6 O2
SMILES	O=C1C(c2n(c(/C=N/N(c3ccccc3)c3ccccc3)cc2)CCCCCC)=C([O-])C1=c1[n+](c(cc1)/C=N/N(c1ccccc1)c1ccccc1)CCCCCC
Title of publication	Marked Alkyl- vs Alkenyl-Substitutent Effects on Squaraine Dye Solid-State Structure, Carrier Mobility, and Bulk-Heterojunction Solar Cell Efficiency
Authors of publication	Diego Bagnis; Luca Beverina; Hui Huang; Fabio Silvestri; Yan Yao; Henry Yan; Giorgio A. Pagani; Tobin J. Marks; Antonio Facchetti
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	4074 - 4075
a	11.5301 ± 0.0003 Å
b	13.0178 ± 0.0003 Å
c	15.2397 ± 0.0004 Å
α	87.068 ± 0.001°
β	86.218 ± 0.002°
γ	67.149 ± 0.001°
Cell volume	2102.5 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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