Crystallography Open Database

Information card for entry 4030009

Preview

Coordinates	4030009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N3
Calculated formula	C20 H17 N3
SMILES	N1(CCCC)c2c(C(=C(C#N)C#N)c3ccccc13)cccc2
Title of publication	Dynamic behavior, electrochromism, and two-photon absorption of dicyanomethylenated quinacridone.
Authors of publication	Takeda, Takashi; Sugihara, Hiroyuki; Suzuki, Yasutaka; Kawamata, Jun; Akutagawa, Tomoyuki
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	20
Pages of publication	9669 - 9677
a	10.1013 ± 0.0002 Å
b	7.05282 ± 0.00015 Å
c	10.41517 ± 0.00019 Å
α	90°
β	92.2668 ± 0.0013°
γ	90°
Cell volume	741.42 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
178479 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00.	4030009.cif
127141	2014-11-12	cif/ Updating files of 4030009, 4030010 Original log message: Adding full bibliography for 4030009--4030010.cif.	4030009.cif
125165	2014-10-09	cif/ Adding structures of 4030009 via cif-deposit CGI script.	4030009.cif