Crystallography Open Database

Information card for entry 1507443

Preview

Coordinates	1507443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 N5 O6 S4
Calculated formula	C24 H18 N5 O6 S4
SMILES	S1C(=CSC1=C1SC=CS1)C1=CN(C(=O)NC1=O)CCCC.OC1=C(C#N)C(=O)C(=O)C(=C1[O-])C#N.N#CC
Title of publication	Hydrogen-Bonded Charge-Transfer Complexes of TTF Containing a Uracil Moiety: Crystal Structures and Electronic Properties of the Hydrogen Cyananilate and TCNQ Complexes
Authors of publication	Morita, Yasushi; Maki, Suguru; Ohmoto, Makoto; Kitagawa, Hiroshi; Okubo, Takashi; Mitani, Tadaoki; Nakasuji, Kazuhiro
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	13
Pages of publication	2185
a	11.1052 ± 0.0007 Å
b	13.194 ± 0.001 Å
c	9.958 ± 0.001 Å
α	106.198 ± 0.002°
β	91.656 ± 0.006°
γ	108.415 ± 0.004°
Cell volume	1318.39 ± 0.19 Å³
Cell temperature	296.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.36
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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