Crystallography Open Database

Information card for entry 1513560

Preview

Coordinates	1513560.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TIPSNDT3Q
Chemical name	TIPSNDT3Q
Formula	C38 H46 N4 S2 Si2
Calculated formula	C38 H46 N4 S2 Si2
SMILES	s1c2c(cc1[Si](C(C)C)(C(C)C)C(C)C)C(C=C1C2=CC(c2c1sc([Si](C(C)C)(C(C)C)C(C)C)c2)=C(C#N)C#N)=C(C#N)C#N
Title of publication	Dithiophene-Fused Tetracyanonaphthoquinodimethanes (DT-TNAPs): synthesis and characterization of π-extended quinoidal compounds for n-channel organic semiconductor.
Authors of publication	Yanai, Naoyuki; Mori, Takamichi; Shinamura, Shoji; Osaka, Itaru; Takimiya, Kazuo
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	240 - 243
a	10.6749 ± 0.0013 Å
b	15.0601 ± 0.0014 Å
c	12.3997 ± 0.0014 Å
α	90 ± 0.0011°
β	108.478 ± 0.0013°
γ	90 ± 0.0011°
Cell volume	1890.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0623
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	0.936
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513560.cif
104708	2014-03-11	cif/ Adding structures of 1513560 via cif-deposit CGI script.	1513560.cif