Crystallography Open Database

Information card for entry 1515337

Preview

Coordinates	1515337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22.5 H17 Cl0.5 N6
Calculated formula	C22.5 H17 Cl0.5 N6
SMILES	N#CC(=C(C(=C(C#N)C#N)c1ccc(cc1)N)c1ccc(cc1)N(C)C)C#N.ClCCCl
Title of publication	Effects of click postfunctionalization on thermal stability and field effect transistor performances of aromatic polyamines
Authors of publication	Michinobu, Tsuyoshi; Seo, Chayeon; Noguchi, Keiichi; Mori, Takehiko
Journal of publication	Polymer Chemistry
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	1427
a	11.8246 ± 0.0002 Å
b	13.8037 ± 0.0003 Å
c	14.9944 ± 0.0003 Å
α	114.804 ± 0.001°
β	105.639 ± 0.001°
γ	98.943 ± 0.001°
Cell volume	2035.95 ± 0.08 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 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	0.0514
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1515337.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1515337.cif
111139	2014-04-20	cif/ Adding structures of 1515337, 1515338 via cif-deposit CGI script.	1515337.cif