Crystallography Open Database

Information card for entry 1507811

Preview

Coordinates	1507811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H62 Cl6 N4 O4 S2
Calculated formula	C54 H62 Cl6 N4 O4 S2
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.S(c1c2C(=O)N(CCCCCCCC)C(=O)c3c2c2c(c1C#N)C(=O)N(C(=O)c2c(Sc1ccc(cc1)C(C)(C)C)c3C#N)CCCCCCCC)c1ccc(C(C)(C)C)cc1
Title of publication	Stepwise cyanation of naphthalene diimide for n-channel field-effect transistors.
Authors of publication	Chang, Jingjing; Ye, Qun; Huang, Kuo-Wei; Zhang, Jie; Chen, Zhi-Kuan; Wu, Jishan; Chi, Chunyan
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	12
Pages of publication	2964 - 2967
a	5.884 ± 0.001 Å
b	14.26 ± 0.003 Å
c	17.526 ± 0.003 Å
α	70.967 ± 0.002°
β	82.158 ± 0.002°
γ	86.783 ± 0.002°
Cell volume	1377 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.161
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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