Crystallography Open Database

Information card for entry 1542569

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Structure parameters

Formula	C88 H64 N12 S6
Calculated formula	C88 H64 N12 S6
SMILES	s1nc2c(c3nc4c5cc(cc6c5c5c(cc(cc5c4nc3c(c2n1)c1sccc1)C(C)(C)C)cc6)C(C)(C)C)c1sccc1.s1nc2c(c3nc4c5cc(cc6ccc7cc(cc(c7c56)c4nc3c(c2n1)c1sccc1)C(C)(C)C)C(C)(C)C)c1sccc1.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N
Title of publication	Switching charge-transfer characteristics from p-type to n-type through molecular “doping” (co-crystallization)
Authors of publication	Zhang, Jing; Gu, Peiyang; Long, Guankui; Ganguly, Rakesh; Li, Yongxin; Aratani, Naoki; Yamada, Hiroko; Zhang, Qichun
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	6
Pages of publication	3851
a	10.6919 ± 0.0002 Å
b	11.6399 ± 0.0002 Å
c	14.4791 ± 0.0003 Å
α	90.178 ± 0.006°
β	104.4 ± 0.007°
γ	95.311 ± 0.007°
Cell volume	1737.22 ± 0.08 Å³
Cell temperature	103 K
Ambient diffraction temperature	103 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	0.0544
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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