Crystallography Open Database

Information card for entry 1506002

Preview

Coordinates	1506002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H27 N3 O6
Calculated formula	C42.004 H27 N3 O6
SMILES	O=C(C(=C1c2c(c3c(c4ccccc4C3=C(C#N)C(=O)OCC)c3C(c4ccccc4c23)=C(C#N)C(=O)OCC)c2ccccc12)C#N)OCC
Title of publication	A new N-type organic semiconductor synthesized by knoevenagel condensation of truxenone and ethyl cyanoacetate.
Authors of publication	Zhang, Xin-Ran; Chao, Wei; Chuai, Yu-Tao; Ma, Yan; Hao, Rui; Zou, De-Chun; Wei, Yong-Ge; Wang, Yuan
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	12
Pages of publication	2563 - 2566
a	9.442 ± 0.0019 Å
b	14.643 ± 0.003 Å
c	23.704 ± 0.005 Å
α	90°
β	93.98 ± 0.03°
γ	90°
Cell volume	3269.4 ± 1.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
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	0.2092
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	0.865
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1506002.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506002.cif
47918	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506001, 1506002 via cif-deposit CGI script.	1506002.cif