Crystallography Open Database

Information card for entry 4030010

Preview

Coordinates	4030010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H52 N6
Calculated formula	C46 H52 N6
SMILES	N1(c2c(cccc2)C(c2cc3N(c4c(C(c3cc12)=C(C#N)C#N)cccc4)CCCCCCCCCC)=C(C#N)C#N)CCCCCCCCCC
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	8.90134 ± 0.00016 Å
b	13.2462 ± 0.0003 Å
c	17.7316 ± 0.0004 Å
α	84.1372 ± 0.0007°
β	81.9146 ± 0.0007°
γ	68.2867 ± 0.0007°
Cell volume	1920.21 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.2827
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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.	4030010.cif
127141	2014-11-12	cif/ Updating files of 4030009, 4030010 Original log message: Adding full bibliography for 4030009--4030010.cif.	4030010.cif
125166	2014-10-09	cif/ Adding structures of 4030010 via cif-deposit CGI script.	4030010.cif