Crystallography Open Database

Information card for entry 7220955

7220954 << 7220955 >> 7220956

Preview

Coordinates	7220955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H24 Cl4 N6
Calculated formula	C34 H24 Cl4 N6
SMILES	c1(ccc(cc1)Cl)CN(c1c(C#N)nc(c(C#N)n1)N(Cc1ccc(cc1)Cl)Cc1ccc(cc1)Cl)Cc1ccc(cc1)Cl
Title of publication	The effects of molecular flexibility and substituents on conformational polymorphism in a series of 2,5-diamino-3,6-dicyanopyrazine dyes with highly flexible groups
Authors of publication	Akune, Yoko; Gontani, Haruyuki; Hirosawa, Risa; Koseki, Atsushi; Matsumoto, Shinya
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	30
Pages of publication	5789
a	7.6803 ± 0.0013 Å
b	18.549 ± 0.004 Å
c	11.229 ± 0.003 Å
α	90°
β	92.711 ± 0.015°
γ	90°
Cell volume	1597.9 ± 0.6 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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 significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.1694
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
153099 (current)	2015-08-08	cif/ Updating files of 7220955, 7220956, 7220957, 7220958, 7220959 Original log message: Adding full bibliography for 7220955--7220959.cif.	7220955.cif
139837	2015-07-01	cif/ Adding structures of 7220955, 7220956, 7220957, 7220958, 7220959 via cif-deposit CGI script.	7220955.cif